Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395392/Gau-1160527.inp" -scrdir="/scratch/webmo-1704971/395392/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1160529. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY EmpiricalDispersio n=GD3BJ ---------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- H2OBr(-1) bromide water dimer Cs -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br O 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 Variables: B1 3.1 B2 0.98565 B3 0.96271 A1 13.14125 A2 101.09778 D1 0. Add virtual bond connecting atoms H3 and Br1 Dist= 4.07D+00. The following ModRedundant input section has been read: B 1 2 S 500 0.0120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1 Scan ! ! R2 R(1,3) 2.1519 estimate D2E/DX2 ! ! R3 R(2,3) 0.9856 estimate D2E/DX2 ! ! R4 R(2,4) 0.9627 estimate D2E/DX2 ! ! A1 A(3,2,4) 101.0978 estimate D2E/DX2 ! ! A2 A(1,3,2) 160.8813 estimate D2E/DX2 ! ! D1 D(4,2,3,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 501 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 35 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 3.100000 3 1 0 0.224089 0.000000 2.140166 4 1 0 -0.962096 0.000000 3.065672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.151866 0.985646 0.000000 4 H 3.213094 0.962708 1.504525 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.0718566 3.6939147 3.6685412 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2121830506 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 off. Nuclear repulsion after empirical dispersion term = 71.2097702268 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.11D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321156 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.54382 -62.19867 -56.01597 -56.01576 -56.01570 Alpha occ. eigenvalues -- -18.94214 -8.41736 -6.24082 -6.23987 -6.23970 Alpha occ. eigenvalues -- -2.35245 -2.35214 -2.35198 -2.35124 -2.35123 Alpha occ. eigenvalues -- -0.82954 -0.49537 -0.34226 -0.22475 -0.13945 Alpha occ. eigenvalues -- -0.05989 -0.05492 -0.05355 Alpha virt. eigenvalues -- 0.16054 0.17890 0.19242 0.19330 0.25058 Alpha virt. eigenvalues -- 0.29315 0.31579 0.32146 0.36519 0.39230 Alpha virt. eigenvalues -- 0.54330 0.54859 0.55400 0.55853 0.59370 Alpha virt. eigenvalues -- 0.60784 0.60926 0.63412 0.68478 0.75794 Alpha virt. eigenvalues -- 0.90101 1.12470 1.14214 1.17541 1.32653 Alpha virt. eigenvalues -- 1.34275 1.44905 1.53099 1.86362 1.87278 Alpha virt. eigenvalues -- 1.89571 2.03917 2.05252 2.05597 2.09809 Alpha virt. eigenvalues -- 2.21070 2.21253 2.21714 2.23888 2.28626 Alpha virt. eigenvalues -- 2.31529 2.56500 2.62875 2.76150 3.02142 Alpha virt. eigenvalues -- 3.17344 5.11544 5.57050 5.96834 6.43629 Alpha virt. eigenvalues -- 6.43820 6.44937 6.45999 6.52628 6.80710 Alpha virt. eigenvalues -- 6.96027 6.97112 7.06851 7.11340 7.31109 Alpha virt. eigenvalues -- 7.79555 7.79848 7.86566 48.09440 50.04527 Alpha virt. eigenvalues -- 290.01476 290.01768 290.068501020.86230 Condensed to atoms (all electrons): 1 2 3 4 1 Br 35.950595 -0.108433 0.093603 0.013429 2 O -0.108433 8.152258 0.291089 0.276312 3 H 0.093603 0.291089 0.308384 -0.020877 4 H 0.013429 0.276312 -0.020877 0.498519 Mulliken charges: 1 1 Br -0.949193 2 O -0.611225 3 H 0.327801 4 H 0.232618 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.949193 2 O -0.050807 Electronic spatial extent (au): = 406.5056 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1684 Y= 0.0000 Z= -3.2179 Tot= 3.4235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0204 YY= -31.7198 ZZ= -44.9238 XY= 0.0000 XZ= -4.2462 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2010 YY= 3.5015 ZZ= -9.7025 XY= 0.0000 XZ= -4.2462 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3039 YYY= 0.0000 ZZZ= -123.2046 XYY= 0.4106 XXY= 0.0000 XXZ= -16.5316 XZZ= -14.3693 YZZ= -0.0000 YYZ= -24.8316 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.7017 YYYY= -51.7423 ZZZZ= -664.0138 XXXY= 0.0000 XXXZ= -1.3883 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -45.8871 ZZZY= -0.0000 XXYY= -17.3917 XXZZ= -67.9061 YYZZ= -93.3653 XXYZ= -0.0000 YYXZ= 1.1234 ZZXY= -0.0000 N-N= 7.120977022683D+01 E-N=-6.488848416900D+03 KE= 2.647726237697D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000071920 -0.000000000 -0.009117151 2 8 -0.000735024 -0.000000000 0.010508652 3 1 0.000283233 0.000000000 -0.001183248 4 1 0.000523711 0.000000000 -0.000208253 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508652 RMS 0.004040396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006529592 RMS 0.003028847 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02056 R2 0.00000 0.04596 R3 0.00000 0.00000 0.50304 R4 0.00000 0.00000 0.00000 0.54895 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.25000 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.16000 0.19757 0.33342 0.54895 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.59260121D-06 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00194297 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00653 0.00000 0.00000 -0.00000 5.85815 R2 4.06644 0.00258 0.00000 -0.00162 -0.00162 4.06482 R3 1.86260 0.00372 0.00000 0.00223 0.00223 1.86483 R4 1.81925 -0.00052 0.00000 -0.00094 -0.00094 1.81831 A1 1.76449 -0.00041 0.00000 -0.00258 -0.00258 1.76191 A2 2.80791 0.00080 0.00000 -0.00131 -0.00131 2.80660 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.003812 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy=-2.298766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000825 -0.000000 0.001011 2 8 0 -0.000207 -0.000000 3.101011 3 1 0 0.224718 0.000000 2.140162 4 1 0 -0.961693 0.000000 3.063655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.151008 0.986824 0.000000 4 H 3.209837 0.962211 1.503465 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3701119 3.6944407 3.6690740 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2188573224 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 off. Nuclear repulsion after empirical dispersion term = 71.2164432832 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.11D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001493 -0.000000 0.001734 Rot= 1.000000 -0.000000 -0.000101 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321446 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000071718 0.000000000 -0.009111927 2 8 -0.000107215 0.000000000 0.009442459 3 1 0.000247846 -0.000000000 -0.000281957 4 1 -0.000068913 -0.000000000 -0.000048576 ------------------------------------------------------------------- Cartesian Forces: Max 0.009442459 RMS 0.003789810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006251431 RMS 0.002871212 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 501 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 1 2 DE= -2.90D-06 DEPred=-2.30D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-03 DXNew= 5.0454D-01 1.2307D-02 Trust test= 1.26D+00 RLast= 4.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04338 R2 -0.02225 0.06645 R3 0.05088 -0.03143 0.34323 R4 -0.04815 0.03856 0.01859 0.59248 A1 -0.02702 0.01965 0.04031 0.01066 0.15499 A2 -0.01062 0.00503 0.05638 -0.01449 -0.01689 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.23149 D1 0.00000 0.01218 ITU= 1 0 Eigenvalues --- 0.01218 0.14024 0.20903 0.24462 0.59499 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.52387823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44050 -0.44050 Iteration 1 RMS(Cart)= 0.00135881 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00625 -0.00000 0.00000 0.00000 5.85815 R2 4.06482 0.00285 -0.00071 0.00042 -0.00029 4.06453 R3 1.86483 0.00310 0.00098 0.00006 0.00104 1.86587 R4 1.81831 0.00007 -0.00041 0.00050 0.00008 1.81840 A1 1.76191 -0.00008 -0.00113 0.00018 -0.00096 1.76095 A2 2.80660 0.00093 -0.00058 -0.00112 -0.00170 2.80490 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-4.574344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.001521 0.000000 0.001549 2 8 0 -0.000328 0.000000 3.101549 3 1 0 0.225626 -0.000000 2.140376 4 1 0 -0.961784 -0.000000 3.062365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.150855 0.987375 0.000000 4 H 3.207912 0.962253 1.503332 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.0253423 3.6947400 3.6693530 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2203737884 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 off. Nuclear repulsion after empirical dispersion term = 71.2179590527 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.11D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001264 0.000000 0.000920 Rot= 1.000000 0.000000 -0.000093 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321507 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000067636 -0.000000000 -0.009107648 2 8 -0.000053162 -0.000000000 0.008962816 3 1 0.000176412 0.000000000 0.000145618 4 1 -0.000055614 0.000000000 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107648 RMS 0.003689446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006117980 RMS 0.002806972 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 501 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 1 2 3 DE= -6.13D-07 DEPred=-4.57D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06649 R2 -0.04719 0.09276 R3 0.10288 -0.08772 0.46021 R4 -0.06185 0.05191 -0.01262 0.59721 A1 -0.04105 0.03551 0.00892 0.02069 0.16267 A2 0.01282 -0.01203 0.11128 -0.00876 -0.04085 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.14309 D1 -0.00000 0.01218 ITU= 0 1 0 Eigenvalues --- 0.01218 0.07860 0.18467 0.36416 0.60837 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.09342006D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.98250 -0.98250 0.00000 Iteration 1 RMS(Cart)= 0.00163248 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00612 0.00000 0.00000 -0.00000 5.85815 R2 4.06453 0.00298 -0.00029 0.00084 0.00055 4.06508 R3 1.86587 0.00279 0.00102 -0.00058 0.00045 1.86632 R4 1.81840 0.00006 0.00008 -0.00003 0.00004 1.81844 A1 1.76095 0.00000 -0.00094 0.00023 -0.00071 1.76025 A2 2.80490 0.00102 -0.00167 -0.00063 -0.00230 2.80260 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-2.874843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.002392 -0.000000 0.002026 2 8 0 -0.000510 -0.000000 3.102026 3 1 0 0.226801 0.000000 2.140929 4 1 0 -0.961906 0.000000 3.060856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.151148 0.987612 0.000000 4 H 3.205793 0.962277 1.503094 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.6006544 3.6950315 3.6696205 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2219358203 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 off. Nuclear repulsion after empirical dispersion term = 71.2195203487 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.12D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001584 -0.000000 0.000814 Rot= 1.000000 -0.000000 -0.000114 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321553 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000062956 0.000000000 -0.009101882 2 8 -0.000023342 0.000000000 0.008727686 3 1 0.000137995 -0.000000000 0.000344584 4 1 -0.000051696 -0.000000000 0.000029611 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101882 RMS 0.003641916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006056381 RMS 0.002778956 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 501 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 1 2 3 4 DE= -4.58D-07 DEPred=-2.87D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.51D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08485 R2 -0.06650 0.11139 R3 0.17201 -0.15163 0.65249 R4 -0.05050 0.03891 0.00867 0.58440 A1 -0.06021 0.05459 -0.05482 0.01540 0.18261 A2 0.00824 0.00503 0.04338 0.01546 -0.02953 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.04513 D1 0.00000 0.01218 ITU= 0 0 1 0 Eigenvalues --- 0.01218 0.02696 0.17684 0.54509 0.59916 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.25310809D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00395337 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00606 -0.00000 0.00000 -0.00000 5.85815 R2 4.06508 0.00303 0.00111 0.00102 0.00214 4.06722 R3 1.86632 0.00265 0.00089 -0.00047 0.00043 1.86675 R4 1.81844 0.00005 0.00009 0.00003 0.00012 1.81856 A1 1.76025 0.00006 -0.00142 0.00027 -0.00115 1.75909 A2 2.80260 0.00108 -0.00460 -0.00128 -0.00587 2.79673 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006685 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-6.568032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.004520 0.000000 0.003010 2 8 0 -0.001001 0.000000 3.103008 3 1 0 0.229772 -0.000000 2.142501 4 1 0 -0.962258 -0.000000 3.057319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.152281 0.987841 0.000000 4 H 3.200947 0.962343 1.502607 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.5167259 3.6956629 3.6701918 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2249785355 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 off. Nuclear repulsion after empirical dispersion term = 71.2225614126 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.13D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003873 0.000000 0.001675 Rot= 1.000000 0.000000 -0.000273 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321642 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050683 -0.000000000 -0.009087238 2 8 0.000003672 -0.000000000 0.008447655 3 1 0.000060954 0.000000000 0.000574293 4 1 -0.000013943 -0.000000000 0.000065290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009087238 RMS 0.003585635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005985566 RMS 0.002747990 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 501 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 1 2 3 4 5 DE= -8.92D-07 DEPred=-6.57D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07924 R2 -0.05832 0.10020 R3 0.15693 -0.12730 0.60522 R4 -0.03047 0.01871 0.06715 0.58817 A1 -0.05459 0.04644 -0.03857 -0.00085 0.17737 A2 -0.01168 0.02755 -0.02430 0.01759 -0.01015 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03038 D1 -0.00000 0.01218 ITU= 0 0 0 1 0 Eigenvalues --- 0.01218 0.01585 0.17229 0.50653 0.60247 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.29608984D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.17690 -1.17690 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00438787 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00599 -0.00000 0.00000 0.00000 5.85815 R2 4.06722 0.00309 0.00252 0.00077 0.00332 4.07054 R3 1.86675 0.00246 0.00051 -0.00082 -0.00029 1.86646 R4 1.81856 0.00001 0.00015 0.00001 0.00015 1.81872 A1 1.75909 0.00012 -0.00136 0.00071 -0.00064 1.75845 A2 2.79673 0.00119 -0.00691 0.00008 -0.00682 2.78991 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.007146 0.001800 NO RMS Displacement 0.004386 0.001200 NO Predicted change in Energy=-7.102002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.006891 0.000000 0.003897 2 8 0 -0.001596 0.000000 3.103892 3 1 0 0.233181 -0.000000 2.144512 4 1 0 -0.962701 -0.000000 3.053537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.154035 0.987689 0.000000 4 H 3.195916 0.962423 1.502152 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.2614536 3.6962706 3.6707314 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2274740692 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 off. Nuclear repulsion after empirical dispersion term = 71.2250552730 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.14D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004319 -0.000000 0.001503 Rot= 1.000000 -0.000000 -0.000300 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321738 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036373 -0.000000000 -0.009070099 2 8 -0.000023033 -0.000000000 0.008474774 3 1 0.000000494 0.000000000 0.000532049 4 1 0.000058912 0.000000000 0.000063276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009070099 RMS 0.003586792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999028 RMS 0.002752648 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 1 out of 501 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 1 2 3 4 5 6 DE= -9.54D-07 DEPred=-7.10D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06236 R2 -0.03990 0.08013 R3 0.10893 -0.07293 0.47113 R4 -0.02389 0.01436 0.09524 0.61156 A1 -0.03919 0.02950 0.00569 -0.00537 0.16358 A2 -0.01885 0.03471 -0.05385 0.00642 -0.00294 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03297 D1 -0.00000 0.01218 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.01218 0.01251 0.16449 0.37965 0.62751 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.07208897D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.92145 -0.92145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00375267 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00600 0.00000 0.00000 0.00000 5.85815 R2 4.07054 0.00306 0.00305 0.00056 0.00363 4.07417 R3 1.86646 0.00246 -0.00026 -0.00068 -0.00092 1.86554 R4 1.81872 -0.00006 0.00014 -0.00012 0.00002 1.81874 A1 1.75845 0.00011 -0.00059 0.00054 -0.00005 1.75840 A2 2.78991 0.00128 -0.00628 0.00025 -0.00603 2.78388 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.005899 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-5.764872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.008916 0.000000 0.004482 2 8 0 -0.002159 0.000000 3.104474 3 1 0 0.236143 -0.000000 2.146466 4 1 0 -0.963075 -0.000000 3.050416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.100000 0.000000 3 H 2.155957 0.987202 0.000000 4 H 3.191885 0.962435 1.501749 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.2163952 3.6967132 3.6711179 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 71.2292819783 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 off. Nuclear repulsion after empirical dispersion term = 71.2268618781 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003692 -0.000000 0.000986 Rot= 1.000000 -0.000000 -0.000250 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71321805 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000024083 -0.000000000 -0.009054647 2 8 -0.000041565 -0.000000000 0.008791748 3 1 -0.000016098 0.000000000 0.000233612 4 1 0.000081746 0.000000000 0.000029286 ------------------------------------------------------------------- Cartesian Forces: Max 0.009054647 RMS 0.003644015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006091569 RMS 0.002791011 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 1 out of 501 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 1 2 3 4 5 6 7 DE= -6.75D-07 DEPred=-5.76D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05197 R2 -0.03015 0.07089 R3 0.06830 -0.03254 0.33683 R4 -0.03776 0.02952 0.06885 0.63223 A1 -0.02893 0.01953 0.04339 0.00749 0.15415 A2 -0.01312 0.02941 -0.04096 0.00609 -0.00691 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03079 D1 -0.00000 0.01218 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.01218 0.01271 0.15078 0.27569 0.63536 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.46703792D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.31587 -0.31587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103166 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 0.00609 0.00000 0.00000 0.00000 5.85815 R2 4.07417 0.00295 0.00115 0.00021 0.00136 4.07553 R3 1.86554 0.00264 -0.00029 -0.00029 -0.00058 1.86496 R4 1.81874 -0.00008 0.00001 -0.00013 -0.00012 1.81862 A1 1.75840 0.00005 -0.00002 0.00023 0.00022 1.75861 A2 2.78388 0.00132 -0.00190 0.00017 -0.00173 2.78215 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-1.017056D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1 -DE/DX = 0.0061 ! ! R2 R(1,3) 2.156 -DE/DX = 0.0029 ! ! R3 R(2,3) 0.9872 -DE/DX = 0.0026 ! ! R4 R(2,4) 0.9624 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 100.7488 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.5046 -DE/DX = 0.0013 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00566401 RMS(Int)= 0.00484061 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00484061 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00484061 Iteration 1 RMS(Cart)= 0.00180488 RMS(Int)= 0.00154421 Iteration 2 RMS(Cart)= 0.00057560 RMS(Int)= 0.00170372 Iteration 3 RMS(Cart)= 0.00018362 RMS(Int)= 0.00181272 Iteration 4 RMS(Cart)= 0.00005858 RMS(Int)= 0.00185214 Iteration 5 RMS(Cart)= 0.00001869 RMS(Int)= 0.00186515 Iteration 6 RMS(Cart)= 0.00000596 RMS(Int)= 0.00186935 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00187069 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00187112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.006864 -0.000000 -0.003585 2 8 0 -0.002787 -0.000000 3.108412 3 1 0 0.235373 0.000000 2.145066 4 1 0 -0.963729 0.000000 3.055945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.112000 0.000000 3 H 2.162263 0.992348 0.000000 4 H 3.205669 0.962373 1.505837 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.4793967 3.6680647 3.6428756 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.9720625813 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 off. Nuclear repulsion after empirical dispersion term = 70.9696530821 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003693 -0.000000 -0.010327 Rot= 1.000000 -0.000000 0.000374 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71339426 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000025027 0.000000000 -0.008351490 2 8 0.001152249 0.000000000 0.004463523 3 1 -0.001168339 -0.000000000 0.003964014 4 1 -0.000008937 -0.000000000 -0.000076047 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351490 RMS 0.003001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430584 RMS 0.002347515 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 501 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 R4 A1 R1 0.05197 R2 -0.03015 0.07089 R3 0.06830 -0.03254 0.33683 R4 -0.03776 0.02952 0.06885 0.63223 A1 -0.02893 0.01953 0.04339 0.00749 0.15415 A2 -0.01312 0.02941 -0.04096 0.00609 -0.00691 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03079 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01271 0.15078 0.27553 0.63535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.66122351D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399622 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.88083 0.00443 0.00000 0.00000 0.00000 5.88083 R2 4.08608 0.00389 0.00000 0.01023 0.01023 4.09631 R3 1.87527 -0.00031 0.00000 -0.00901 -0.00901 1.86626 R4 1.81862 0.00001 0.00000 0.00055 0.00055 1.81917 A1 1.75861 -0.00014 0.00000 0.00019 0.00019 1.75880 A2 2.78696 0.00192 0.00000 -0.00314 -0.00314 2.78382 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.001275 0.000300 NO Maximum Displacement 0.008186 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-1.831396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.008405 -0.000000 -0.004391 2 8 0 -0.002519 -0.000000 3.107604 3 1 0 0.236564 0.000000 2.149398 4 1 0 -0.963647 0.000000 3.053227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.112000 0.000000 3 H 2.167675 0.987582 0.000000 4 H 3.203360 0.962665 1.502469 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.8153079 3.6679496 3.6427307 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.9748811374 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 off. Nuclear repulsion after empirical dispersion term = 70.9724711752 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.16D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002821 0.000000 -0.001411 Rot= 1.000000 0.000000 -0.000278 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71341493 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000083 0.000000000 -0.008346190 2 8 -0.000102124 0.000000000 0.007833906 3 1 -0.000196292 -0.000000000 0.000515377 4 1 0.000298499 -0.000000000 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008346190 RMS 0.003309489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005524318 RMS 0.002537757 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 2 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-1.83D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.1993D-02 Trust test= 1.13D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06669 R2 -0.04383 0.08349 R3 0.07453 -0.03525 0.25439 R4 -0.04804 0.03975 0.04566 0.63523 A1 -0.02888 0.01963 0.03936 0.00656 0.15395 A2 -0.01833 0.03397 -0.03548 0.01143 -0.00656 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03194 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01292 0.15017 0.23873 0.63553 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.31938107D-07 EMin= 1.21826376D-02 Quartic linear search produced a step of 0.13777. Iteration 1 RMS(Cart)= 0.00154110 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.88083 0.00552 0.00000 0.00000 -0.00000 5.88083 R2 4.09631 0.00280 0.00141 -0.00137 0.00004 4.09635 R3 1.86626 0.00219 -0.00124 0.00001 -0.00123 1.86503 R4 1.81917 -0.00030 0.00008 -0.00051 -0.00043 1.81874 A1 1.75880 -0.00004 0.00003 0.00018 0.00020 1.75900 A2 2.78382 0.00134 -0.00043 0.00297 0.00253 2.78636 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000213 0.000300 YES Maximum Displacement 0.002620 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-4.829908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.007604 -0.000000 -0.004875 2 8 0 -0.002294 -0.000000 3.107120 3 1 0 0.235178 0.000000 2.149183 4 1 0 -0.963286 0.000000 3.054410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.112000 0.000000 3 H 2.167697 0.986932 0.000000 4 H 3.205082 0.962436 1.501916 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.5117666 3.6676813 3.6424989 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.9756831964 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 off. Nuclear repulsion after empirical dispersion term = 70.9732738504 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.001455 0.000000 -0.000825 Rot= 1.000000 0.000000 0.000097 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71341543 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010698 0.000000000 -0.008351729 2 8 -0.000055602 0.000000000 0.008334571 3 1 -0.000002503 -0.000000000 0.000006069 4 1 0.000068802 -0.000000000 0.000011089 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351729 RMS 0.003406178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005686030 RMS 0.002604707 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 2 out of 501 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 1 2 3 DE= -5.03D-07 DEPred=-4.83D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.86D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08019 R2 -0.05655 0.09547 R3 0.08947 -0.04897 0.23771 R4 -0.04901 0.04101 0.01203 0.60322 A1 -0.02459 0.01557 0.04518 0.00727 0.15528 A2 -0.02589 0.04104 -0.03859 0.01715 -0.00913 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03534 D1 0.00000 0.01218 ITU= 0 1 0 Eigenvalues --- 0.01218 0.01263 0.14823 0.25207 0.60446 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.88034580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24693 -0.24693 Iteration 1 RMS(Cart)= 0.00053725 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.88083 0.00569 -0.00000 0.00000 0.00000 5.88083 R2 4.09635 0.00265 0.00001 -0.00035 -0.00034 4.09602 R3 1.86503 0.00258 -0.00030 0.00030 -0.00001 1.86502 R4 1.81874 -0.00007 -0.00011 -0.00001 -0.00012 1.81863 A1 1.75900 0.00001 0.00005 0.00013 0.00018 1.75918 A2 2.78636 0.00122 0.00063 0.00014 0.00076 2.78712 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.729770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.112 -DE/DX = 0.0057 ! ! R2 R(1,3) 2.1677 -DE/DX = 0.0026 ! ! R3 R(2,3) 0.9869 -DE/DX = 0.0026 ! ! R4 R(2,4) 0.9624 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 100.7834 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.6465 -DE/DX = 0.0012 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00565310 RMS(Int)= 0.00484305 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00484305 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00484305 Iteration 1 RMS(Cart)= 0.00180301 RMS(Int)= 0.00154636 Iteration 2 RMS(Cart)= 0.00057557 RMS(Int)= 0.00170618 Iteration 3 RMS(Cart)= 0.00018380 RMS(Int)= 0.00181550 Iteration 4 RMS(Cart)= 0.00005870 RMS(Int)= 0.00185508 Iteration 5 RMS(Cart)= 0.00001875 RMS(Int)= 0.00186815 Iteration 6 RMS(Cart)= 0.00000599 RMS(Int)= 0.00187237 Iteration 7 RMS(Cart)= 0.00000191 RMS(Int)= 0.00187372 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00187416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.004728 -0.000000 -0.013139 2 8 0 -0.002693 -0.000000 3.110860 3 1 0 0.233201 0.000000 2.146910 4 1 0 -0.963787 0.000000 3.061207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.124000 0.000000 3 H 2.173113 0.992394 0.000000 4 H 3.220466 0.962375 1.506227 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.2034829 3.6392085 3.6144464 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.7195620960 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 off. Nuclear repulsion after empirical dispersion term = 70.7171639389 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.005175 0.000000 -0.010659 Rot= 1.000000 0.000000 0.000473 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71357614 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000030742 0.000000000 -0.007676323 2 8 0.001154858 0.000000000 0.003794670 3 1 -0.001158418 -0.000000000 0.003959677 4 1 -0.000027182 -0.000000000 -0.000078024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007676323 RMS 0.002764174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968154 RMS 0.002165600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 501 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 R4 A1 R1 0.08019 R2 -0.05655 0.09547 R3 0.08947 -0.04897 0.23771 R4 -0.04901 0.04101 0.01203 0.60322 A1 -0.02459 0.01557 0.04518 0.00727 0.15528 A2 -0.02589 0.04104 -0.03859 0.01715 -0.00913 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03534 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01263 0.14823 0.25188 0.60447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.00490814D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303182 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.90350 0.00397 0.00000 0.00000 0.00000 5.90350 R2 4.10659 0.00368 0.00000 0.00906 0.00906 4.11565 R3 1.87535 -0.00051 0.00000 -0.00975 -0.00975 1.86561 R4 1.81863 0.00003 0.00000 -0.00041 -0.00041 1.81821 A1 1.75918 -0.00014 0.00000 0.00112 0.00112 1.76030 A2 2.79189 0.00180 0.00000 0.00104 0.00104 2.79293 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-2.003035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.004726 -0.000000 -0.014718 2 8 0 -0.002237 -0.000000 3.109281 3 1 0 0.232137 0.000000 2.150269 4 1 0 -0.963181 0.000000 3.061007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.124000 0.000000 3 H 2.177906 0.987236 0.000000 4 H 3.221602 0.962156 1.502741 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.7766066 3.6386247 3.6138970 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.7228789503 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 off. Nuclear repulsion after empirical dispersion term = 70.7204815286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000013 -0.000000 -0.002724 Rot= 1.000000 -0.000000 -0.000061 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71359713 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000003862 0.000000000 -0.007682794 2 8 0.000296419 0.000000000 0.007552635 3 1 -0.000080479 -0.000000000 0.000173892 4 1 -0.000212078 -0.000000000 -0.000043732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007682794 RMS 0.003112329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005170183 RMS 0.002371115 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-05 DEPred=-2.00D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0197D-02 Trust test= 1.05D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06760 R2 -0.04459 0.08412 R3 0.07846 -0.03899 0.24727 R4 -0.04219 0.03430 0.02733 0.60407 A1 -0.02702 0.01793 0.04133 0.00776 0.15497 A2 -0.01992 0.03540 -0.03458 0.01333 -0.00787 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03259 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01260 0.14969 0.23954 0.60424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05474575D-07 EMin= 1.21826376D-02 Quartic linear search produced a step of 0.04283. Iteration 1 RMS(Cart)= 0.00041879 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.90350 0.00517 0.00000 0.00000 0.00000 5.90350 R2 4.11565 0.00250 0.00039 0.00016 0.00054 4.11619 R3 1.86561 0.00225 -0.00042 -0.00002 -0.00044 1.86517 R4 1.81821 0.00021 -0.00002 0.00037 0.00035 1.81857 A1 1.76030 -0.00006 0.00005 -0.00041 -0.00036 1.75993 A2 2.79293 0.00112 0.00004 -0.00030 -0.00026 2.79267 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-9.153879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.124 -DE/DX = 0.0052 ! ! R2 R(1,3) 2.1779 -DE/DX = 0.0025 ! ! R3 R(2,3) 0.9872 -DE/DX = 0.0023 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0002 ! ! A1 A(3,2,4) 100.8575 -DE/DX = -0.0001 ! ! A2 A(1,3,2) 160.023 -DE/DX = 0.0011 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00564003 RMS(Int)= 0.00484573 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00484573 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00484573 Iteration 1 RMS(Cart)= 0.00180101 RMS(Int)= 0.00154907 Iteration 2 RMS(Cart)= 0.00057558 RMS(Int)= 0.00170926 Iteration 3 RMS(Cart)= 0.00018400 RMS(Int)= 0.00181897 Iteration 4 RMS(Cart)= 0.00005883 RMS(Int)= 0.00185874 Iteration 5 RMS(Cart)= 0.00001881 RMS(Int)= 0.00187189 Iteration 6 RMS(Cart)= 0.00000601 RMS(Int)= 0.00187614 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00187750 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00187794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.002349 -0.000000 -0.022792 2 8 0 -0.002576 -0.000000 3.113207 3 1 0 0.230722 0.000000 2.148533 4 1 0 -0.963804 0.000000 3.066890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.136000 0.000000 3 H 2.183799 0.992483 0.000000 4 H 3.235820 0.962343 1.506742 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.0663520 3.6106241 3.5862874 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.4687185494 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 off. Nuclear repulsion after empirical dispersion term = 70.4663320076 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004250 0.000000 -0.010344 Rot= 1.000000 0.000000 0.000385 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71374267 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000033394 0.000000000 -0.007026635 2 8 0.001196357 0.000000000 0.003128499 3 1 -0.001156519 -0.000000000 0.003988903 4 1 -0.000073232 -0.000000000 -0.000090767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026635 RMS 0.002547155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510608 RMS 0.001996673 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 501 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 R4 A1 R1 0.06760 R2 -0.04459 0.08412 R3 0.07846 -0.03899 0.24727 R4 -0.04219 0.03430 0.02733 0.60407 A1 -0.02702 0.01793 0.04133 0.00776 0.15497 A2 -0.01992 0.03540 -0.03458 0.01333 -0.00787 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03259 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01261 0.14969 0.23936 0.60424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.24568036D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00357320 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.92618 0.00351 0.00000 0.00000 0.00000 5.92618 R2 4.12678 0.00349 0.00000 0.01051 0.01051 4.13729 R3 1.87552 -0.00072 0.00000 -0.01031 -0.01031 1.86521 R4 1.81857 0.00008 0.00000 0.00001 0.00001 1.81858 A1 1.75993 -0.00016 0.00000 0.00046 0.00046 1.76040 A2 2.79738 0.00168 0.00000 -0.00098 -0.00098 2.79639 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.007996 0.001800 NO RMS Displacement 0.003574 0.001200 NO Predicted change in Energy=-2.122948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.003180 0.000000 -0.024068 2 8 0 -0.002158 0.000000 3.111932 3 1 0 0.230704 -0.000000 2.152765 4 1 0 -0.963374 -0.000000 3.065210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.136000 0.000000 3 H 2.189362 0.987029 0.000000 4 H 3.235060 0.962350 1.502790 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.0777236 3.6102616 3.5859303 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.4729748302 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 off. Nuclear repulsion after empirical dispersion term = 70.4705884049 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.16D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001517 0.000000 -0.002209 Rot= 1.000000 0.000000 -0.000184 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71376404 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000274 -0.000000000 -0.007032778 2 8 0.000062729 -0.000000000 0.007050347 3 1 -0.000014961 0.000000000 -0.000005626 4 1 -0.000048042 0.000000000 -0.000011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050347 RMS 0.002874804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785693 RMS 0.002193275 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-05 DEPred=-2.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4288D-02 Trust test= 1.01D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06781 R2 -0.04462 0.08398 R3 0.07879 -0.03892 0.24767 R4 -0.04074 0.03286 0.03063 0.60395 A1 -0.02753 0.01845 0.04016 0.00795 0.15484 A2 -0.01969 0.03507 -0.03395 0.01253 -0.00755 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03227 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01263 0.15025 0.23839 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.00023979 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.92618 0.00479 -0.00000 0.00000 0.00000 5.92618 R2 4.13729 0.00223 -0.00001 -0.00021 -0.00022 4.13707 R3 1.86521 0.00219 0.00001 0.00002 0.00002 1.86524 R4 1.81858 0.00005 -0.00000 0.00008 0.00008 1.81866 A1 1.76040 -0.00002 -0.00000 -0.00007 -0.00007 1.76032 A2 2.79639 0.00100 0.00000 0.00044 0.00044 2.79684 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-5.206039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.136 -DE/DX = 0.0048 ! ! R2 R(1,3) 2.1894 -DE/DX = 0.0022 ! ! R3 R(2,3) 0.987 -DE/DX = 0.0022 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.8632 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.2215 -DE/DX = 0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00563139 RMS(Int)= 0.00484760 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00484760 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00484760 Iteration 1 RMS(Cart)= 0.00179974 RMS(Int)= 0.00155095 Iteration 2 RMS(Cart)= 0.00057563 RMS(Int)= 0.00171140 Iteration 3 RMS(Cart)= 0.00018417 RMS(Int)= 0.00182138 Iteration 4 RMS(Cart)= 0.00005893 RMS(Int)= 0.00186128 Iteration 5 RMS(Cart)= 0.00001886 RMS(Int)= 0.00187449 Iteration 6 RMS(Cart)= 0.00000603 RMS(Int)= 0.00187876 Iteration 7 RMS(Cart)= 0.00000193 RMS(Int)= 0.00188013 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00188057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000491 0.000000 -0.032222 2 8 0 -0.002532 0.000000 3.115777 3 1 0 0.228931 -0.000000 2.150612 4 1 0 -0.963915 -0.000000 3.071671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.148000 0.000000 3 H 2.194858 0.992531 0.000000 4 H 3.249975 0.962394 1.507060 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.6224811 3.5825177 3.5585820 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.2204404147 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 off. Nuclear repulsion after empirical dispersion term = 70.2180651655 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004797 -0.000000 -0.010480 Rot= 1.000000 -0.000000 0.000435 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71389490 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000035870 -0.000000000 -0.006399569 2 8 0.001154801 -0.000000000 0.002474726 3 1 -0.001145538 0.000000000 0.004008985 4 1 -0.000045134 0.000000000 -0.000084143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006399569 RMS 0.002341775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003303097 RMS 0.001841595 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 501 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 R4 A1 R1 0.06781 R2 -0.04462 0.08398 R3 0.07879 -0.03892 0.24767 R4 -0.04074 0.03286 0.03063 0.60395 A1 -0.02753 0.01845 0.04016 0.00795 0.15484 A2 -0.01969 0.03507 -0.03395 0.01253 -0.00755 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03227 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01263 0.15025 0.23818 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.27796976D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361942 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.94886 0.00307 0.00000 0.00000 0.00000 5.94886 R2 4.14768 0.00330 0.00000 0.01059 0.01058 4.15827 R3 1.87561 -0.00092 0.00000 -0.01034 -0.01034 1.86527 R4 1.81866 0.00005 0.00000 0.00005 0.00005 1.81871 A1 1.76032 -0.00015 0.00000 0.00040 0.00040 1.76073 A2 2.80150 0.00158 0.00000 -0.00107 -0.00107 2.80043 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002332 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.008086 0.001800 NO RMS Displacement 0.003620 0.001200 NO Predicted change in Energy=-2.139088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.001360 -0.000000 -0.033480 2 8 0 -0.002114 -0.000000 3.114519 3 1 0 0.228965 0.000000 2.154891 4 1 0 -0.963498 0.000000 3.069908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.148000 0.000000 3 H 2.200459 0.987058 0.000000 4 H 3.249112 0.962419 1.503071 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.5976509 3.5821707 3.5582385 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.2249376139 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 off. Nuclear repulsion after empirical dispersion term = 70.2225624576 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.16D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001579 -0.000000 -0.002178 Rot= 1.000000 -0.000000 -0.000190 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71391643 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000003255 0.000000000 -0.006410020 2 8 0.000004739 0.000000000 0.006413741 3 1 -0.000004416 -0.000000000 -0.000003239 4 1 -0.000003578 -0.000000000 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413741 RMS 0.002617641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004360168 RMS 0.001998541 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-05 DEPred=-2.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4529D-02 Trust test= 1.01D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06816 R2 -0.04484 0.08407 R3 0.07918 -0.03901 0.24763 R4 -0.04065 0.03276 0.03087 0.60394 A1 -0.02753 0.01846 0.04012 0.00796 0.15484 A2 -0.01960 0.03492 -0.03354 0.01247 -0.00752 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03208 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01265 0.15028 0.23798 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00060. Iteration 1 RMS(Cart)= 0.00025082 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.94886 0.00436 -0.00000 0.00000 0.00000 5.94886 R2 4.15827 0.00204 -0.00001 -0.00018 -0.00019 4.15808 R3 1.86527 0.00200 0.00001 0.00001 0.00002 1.86529 R4 1.81871 0.00000 -0.00000 0.00001 0.00001 1.81871 A1 1.76073 -0.00000 -0.00000 0.00003 0.00003 1.76076 A2 2.80043 0.00090 0.00000 0.00039 0.00039 2.80082 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.775655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.148 -DE/DX = 0.0044 ! ! R2 R(1,3) 2.2005 -DE/DX = 0.002 ! ! R3 R(2,3) 0.9871 -DE/DX = 0.002 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.8822 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.4527 -DE/DX = 0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562330 RMS(Int)= 0.00484943 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00484943 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00484943 Iteration 1 RMS(Cart)= 0.00179851 RMS(Int)= 0.00155270 Iteration 2 RMS(Cart)= 0.00057567 RMS(Int)= 0.00171339 Iteration 3 RMS(Cart)= 0.00018432 RMS(Int)= 0.00182363 Iteration 4 RMS(Cart)= 0.00005902 RMS(Int)= 0.00186366 Iteration 5 RMS(Cart)= 0.00001890 RMS(Int)= 0.00187691 Iteration 6 RMS(Cart)= 0.00000605 RMS(Int)= 0.00188120 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00188258 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00188302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001323 -0.000000 -0.041647 2 8 0 -0.002518 -0.000000 3.118351 3 1 0 0.227214 0.000000 2.152738 4 1 0 -0.964026 0.000000 3.076396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.160000 0.000000 3 H 2.205981 0.992565 0.000000 4 H 3.264060 0.962422 1.507381 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.1739833 3.5547425 3.5311995 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.9742116784 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 off. Nuclear repulsion after empirical dispersion term = 69.9718477825 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.19D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004770 0.000000 -0.010504 Rot= 1.000000 0.000000 0.000435 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71403326 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000036869 0.000000000 -0.005798663 2 8 0.001137295 0.000000000 0.001849504 3 1 -0.001137043 -0.000000000 0.004031664 4 1 -0.000037121 -0.000000000 -0.000082505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005798663 RMS 0.002158227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122935 RMS 0.001701947 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 501 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 R4 A1 R1 0.06816 R2 -0.04484 0.08407 R3 0.07918 -0.03901 0.24763 R4 -0.04065 0.03276 0.03087 0.60394 A1 -0.02753 0.01846 0.04012 0.00796 0.15484 A2 -0.01960 0.03492 -0.03354 0.01247 -0.00752 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03208 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01266 0.15028 0.23778 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.31860445D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374532 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.97153 0.00266 0.00000 0.00000 0.00000 5.97153 R2 4.16870 0.00312 0.00000 0.01080 0.01080 4.17950 R3 1.87568 -0.00112 0.00000 -0.01040 -0.01040 1.86528 R4 1.81871 0.00004 0.00000 0.00004 0.00004 1.81875 A1 1.76076 -0.00015 0.00000 0.00039 0.00039 1.76115 A2 2.80544 0.00148 0.00000 -0.00144 -0.00144 2.80400 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.008315 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-2.159412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000335 0.000000 -0.042866 2 8 0 -0.002140 0.000000 3.117133 3 1 0 0.227432 -0.000000 2.157138 4 1 0 -0.963635 -0.000000 3.074433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.160000 0.000000 3 H 2.211695 0.987063 0.000000 4 H 3.262943 0.962442 1.503353 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.0851140 3.5544258 3.5308831 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.9790829124 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 off. Nuclear repulsion after empirical dispersion term = 69.9767190381 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.16D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001787 0.000000 -0.002111 Rot= 1.000000 0.000000 -0.000203 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71405500 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000005660 -0.000000000 -0.005813703 2 8 -0.000003660 -0.000000000 0.005816075 3 1 -0.000002213 0.000000000 -0.000003098 4 1 0.000000214 0.000000000 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005816075 RMS 0.002373920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003953312 RMS 0.001812335 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-05 DEPred=-2.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5191D-02 Trust test= 1.01D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06850 R2 -0.04503 0.08412 R3 0.07958 -0.03907 0.24768 R4 -0.04066 0.03277 0.03085 0.60394 A1 -0.02747 0.01842 0.04020 0.00796 0.15485 A2 -0.01952 0.03476 -0.03316 0.01247 -0.00752 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03190 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01268 0.15025 0.23771 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.00019667 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.97153 0.00395 -0.00000 0.00000 0.00000 5.97153 R2 4.17950 0.00185 -0.00001 -0.00014 -0.00014 4.17935 R3 1.86528 0.00181 0.00001 0.00001 0.00001 1.86529 R4 1.81875 -0.00000 -0.00000 0.00000 0.00000 1.81875 A1 1.76115 0.00000 -0.00000 0.00004 0.00004 1.76118 A2 2.80400 0.00081 0.00000 0.00030 0.00030 2.80430 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.201369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.16 -DE/DX = 0.004 ! ! R2 R(1,3) 2.2117 -DE/DX = 0.0019 ! ! R3 R(2,3) 0.9871 -DE/DX = 0.0018 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.9063 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.6574 -DE/DX = 0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561674 RMS(Int)= 0.00485099 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00485098 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485098 Iteration 1 RMS(Cart)= 0.00179756 RMS(Int)= 0.00155419 Iteration 2 RMS(Cart)= 0.00057573 RMS(Int)= 0.00171508 Iteration 3 RMS(Cart)= 0.00018446 RMS(Int)= 0.00182553 Iteration 4 RMS(Cart)= 0.00005910 RMS(Int)= 0.00186567 Iteration 5 RMS(Cart)= 0.00001894 RMS(Int)= 0.00187897 Iteration 6 RMS(Cart)= 0.00000607 RMS(Int)= 0.00188328 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00188466 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00188511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002978 0.000000 -0.051018 2 8 0 -0.002555 0.000000 3.120977 3 1 0 0.225732 -0.000000 2.155010 4 1 0 -0.964162 -0.000000 3.080869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.172000 0.000000 3 H 2.217246 0.992576 0.000000 4 H 3.277816 0.962442 1.507668 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.6515003 3.5273238 3.5041620 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.7301493353 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 off. Nuclear repulsion after empirical dispersion term = 69.7277967640 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.19D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004681 -0.000000 -0.010482 Rot= 1.000000 -0.000000 0.000428 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71415840 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000037133 -0.000000000 -0.005224340 2 8 0.001130417 -0.000000000 0.001253319 3 1 -0.001131285 0.000000000 0.004053805 4 1 -0.000036264 0.000000000 -0.000082783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005224340 RMS 0.001997187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002950402 RMS 0.001579144 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 501 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 R4 A1 R1 0.06850 R2 -0.04503 0.08412 R3 0.07958 -0.03907 0.24768 R4 -0.04066 0.03277 0.03085 0.60394 A1 -0.02747 0.01842 0.04020 0.00796 0.15485 A2 -0.01952 0.03476 -0.03316 0.01247 -0.00752 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03190 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01268 0.15025 0.23752 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.35904180D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388247 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.99421 0.00226 0.00000 0.00000 0.00000 5.99421 R2 4.18999 0.00295 0.00000 0.01101 0.01101 4.20099 R3 1.87570 -0.00131 0.00000 -0.01045 -0.01045 1.86524 R4 1.81875 0.00004 0.00000 0.00003 0.00003 1.81879 A1 1.76118 -0.00015 0.00000 0.00036 0.00036 1.76154 A2 2.80889 0.00139 0.00000 -0.00181 -0.00181 2.80708 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.008546 0.001800 NO RMS Displacement 0.003883 0.001200 NO Predicted change in Energy=-2.180164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001871 -0.000000 -0.052197 2 8 0 -0.002215 -0.000000 3.119800 3 1 0 0.226135 0.000000 2.159532 4 1 0 -0.963798 0.000000 3.078703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.172000 0.000000 3 H 2.223070 0.987045 0.000000 4 H 3.276438 0.962461 1.503600 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.4958194 3.5270376 3.5038729 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.7353987894 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 off. Nuclear repulsion after empirical dispersion term = 69.7330461679 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.17D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001996 -0.000000 -0.002041 Rot= 1.000000 -0.000000 -0.000216 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71418034 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000007272 0.000000000 -0.005244583 2 8 -0.000006235 0.000000000 0.005247324 3 1 -0.000000811 -0.000000000 -0.000003406 4 1 -0.000000227 -0.000000000 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247324 RMS 0.002141654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003565441 RMS 0.001634733 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-05 DEPred=-2.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.5870D-02 Trust test= 1.01D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06885 R2 -0.04521 0.08413 R3 0.08000 -0.03912 0.24782 R4 -0.04066 0.03277 0.03086 0.60394 A1 -0.02742 0.01839 0.04027 0.00796 0.15485 A2 -0.01947 0.03463 -0.03286 0.01246 -0.00752 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03176 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01270 0.15023 0.23753 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.00012229 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.99421 0.00357 -0.00000 0.00000 0.00000 5.99421 R2 4.20099 0.00167 -0.00001 -0.00008 -0.00009 4.20090 R3 1.86524 0.00164 0.00001 0.00000 0.00001 1.86526 R4 1.81879 0.00000 -0.00000 0.00000 0.00000 1.81879 A1 1.76154 0.00000 -0.00000 0.00002 0.00002 1.76157 A2 2.80708 0.00072 0.00000 0.00018 0.00018 2.80726 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.661812D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.172 -DE/DX = 0.0036 ! ! R2 R(1,3) 2.2231 -DE/DX = 0.0017 ! ! R3 R(2,3) 0.987 -DE/DX = 0.0016 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.929 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.8338 -DE/DX = 0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561178 RMS(Int)= 0.00485226 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00485226 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485226 Iteration 1 RMS(Cart)= 0.00179690 RMS(Int)= 0.00155540 Iteration 2 RMS(Cart)= 0.00057582 RMS(Int)= 0.00171646 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00182709 Iteration 4 RMS(Cart)= 0.00005917 RMS(Int)= 0.00186731 Iteration 5 RMS(Cart)= 0.00001897 RMS(Int)= 0.00188065 Iteration 6 RMS(Cart)= 0.00000608 RMS(Int)= 0.00188497 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00188636 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004465 -0.000000 -0.060329 2 8 0 -0.002640 -0.000000 3.123662 3 1 0 0.224495 0.000000 2.157437 4 1 0 -0.964327 0.000000 3.085068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.184000 0.000000 3 H 2.228654 0.992564 0.000000 4 H 3.291213 0.962461 1.507912 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.0441951 3.5002594 3.4774672 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.4882490920 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 off. Nuclear repulsion after empirical dispersion term = 69.4859078050 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.20D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004577 0.000000 -0.010451 Rot= 1.000000 0.000000 0.000419 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71427093 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000036783 0.000000000 -0.004677121 2 8 0.001126424 0.000000000 0.000685022 3 1 -0.001126940 -0.000000000 0.004075360 4 1 -0.000036267 -0.000000000 -0.000083261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677121 RMS 0.001859697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785626 RMS 0.001474201 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 501 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 R4 A1 R1 0.06885 R2 -0.04521 0.08413 R3 0.08000 -0.03912 0.24782 R4 -0.04066 0.03277 0.03086 0.60394 A1 -0.02742 0.01839 0.04027 0.00796 0.15485 A2 -0.01947 0.03463 -0.03286 0.01246 -0.00752 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03176 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01270 0.15023 0.23734 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.40028770D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403292 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.01689 0.00187 0.00000 0.00000 0.00000 6.01689 R2 4.21155 0.00279 0.00000 0.01122 0.01122 4.22276 R3 1.87567 -0.00149 0.00000 -0.01051 -0.01051 1.86517 R4 1.81879 0.00004 0.00000 0.00003 0.00003 1.81882 A1 1.76157 -0.00015 0.00000 0.00033 0.00033 1.76190 A2 2.81182 0.00130 0.00000 -0.00218 -0.00218 2.80964 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.008782 0.001800 NO RMS Displacement 0.004034 0.001200 NO Predicted change in Energy=-2.200842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003234 0.000000 -0.061466 2 8 0 -0.002337 0.000000 3.122529 3 1 0 0.225087 -0.000000 2.162084 4 1 0 -0.963992 -0.000000 3.082690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.184000 0.000000 3 H 2.234589 0.987004 0.000000 4 H 3.289566 0.962480 1.503803 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.8188974 3.5000045 3.4772061 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.4938865633 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 off. Nuclear repulsion after empirical dispersion term = 69.4915451526 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.17D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002210 0.000000 -0.001967 Rot= 1.000000 0.000000 -0.000229 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71429308 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008276 -0.000000000 -0.004702853 2 8 -0.000008451 -0.000000000 0.004706129 3 1 0.000000591 0.000000000 -0.000003949 4 1 -0.000000417 0.000000000 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706129 RMS 0.001920604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196664 RMS 0.001465801 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-05 DEPred=-2.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6577D-02 Trust test= 1.01D+00 RLast= 1.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06920 R2 -0.04538 0.08414 R3 0.08044 -0.03918 0.24806 R4 -0.04065 0.03275 0.03090 0.60394 A1 -0.02737 0.01836 0.04034 0.00796 0.15486 A2 -0.01945 0.03452 -0.03264 0.01245 -0.00752 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03165 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01271 0.15021 0.23747 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.00005668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.01689 0.00320 -0.00000 0.00000 0.00000 6.01689 R2 4.22276 0.00150 -0.00001 -0.00004 -0.00005 4.22272 R3 1.86517 0.00147 0.00001 0.00000 0.00001 1.86518 R4 1.81882 0.00000 -0.00000 0.00000 0.00000 1.81882 A1 1.76190 0.00000 -0.00000 0.00001 0.00001 1.76191 A2 2.80964 0.00064 0.00000 0.00008 0.00008 2.80972 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-6.294898D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.184 -DE/DX = 0.0032 ! ! R2 R(1,3) 2.2346 -DE/DX = 0.0015 ! ! R3 R(2,3) 0.987 -DE/DX = 0.0015 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.9494 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.9805 -DE/DX = 0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560840 RMS(Int)= 0.00485326 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00485326 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485326 Iteration 1 RMS(Cart)= 0.00179654 RMS(Int)= 0.00155635 Iteration 2 RMS(Cart)= 0.00057594 RMS(Int)= 0.00171754 Iteration 3 RMS(Cart)= 0.00018469 RMS(Int)= 0.00182830 Iteration 4 RMS(Cart)= 0.00005923 RMS(Int)= 0.00186860 Iteration 5 RMS(Cart)= 0.00001900 RMS(Int)= 0.00188196 Iteration 6 RMS(Cart)= 0.00000609 RMS(Int)= 0.00188630 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00188769 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005786 -0.000000 -0.069581 2 8 0 -0.002770 -0.000000 3.126407 3 1 0 0.223500 0.000000 2.160016 4 1 0 -0.964523 0.000000 3.088997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.196000 0.000000 3 H 2.240201 0.992527 0.000000 4 H 3.304257 0.962480 1.508113 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3513059 3.4735430 3.4511091 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.2484929623 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 off. Nuclear repulsion after empirical dispersion term = 69.2461629200 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.20D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004485 -0.000000 -0.010425 Rot= 1.000000 -0.000000 0.000411 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71437149 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000035970 0.000000000 -0.004156921 2 8 0.001124118 0.000000000 0.000144558 3 1 -0.001123891 -0.000000000 0.004096063 4 1 -0.000036196 -0.000000000 -0.000083700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156921 RMS 0.001746783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628560 RMS 0.001387810 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 501 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 R4 A1 R1 0.06920 R2 -0.04538 0.08414 R3 0.08044 -0.03918 0.24806 R4 -0.04065 0.03275 0.03090 0.60394 A1 -0.02737 0.01836 0.04034 0.00796 0.15486 A2 -0.01945 0.03452 -0.03264 0.01245 -0.00752 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03165 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01272 0.15022 0.23729 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.44027919D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00418792 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03956 0.00151 0.00000 0.00000 0.00000 6.03956 R2 4.23337 0.00263 0.00000 0.01142 0.01142 4.24478 R3 1.87561 -0.00166 0.00000 -0.01056 -0.01056 1.86505 R4 1.81882 0.00004 0.00000 0.00003 0.00003 1.81886 A1 1.76191 -0.00015 0.00000 0.00030 0.00030 1.76222 A2 2.81426 0.00122 0.00000 -0.00255 -0.00255 2.81171 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.009011 0.001800 NO RMS Displacement 0.004189 0.001200 NO Predicted change in Energy=-2.220898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004435 -0.000000 -0.070675 2 8 0 -0.002504 -0.000000 3.125317 3 1 0 0.224277 0.000000 2.164784 4 1 0 -0.964216 0.000000 3.086412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.196000 0.000000 3 H 2.246243 0.986942 0.000000 4 H 3.302345 0.962499 1.503966 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.0579571 3.4733181 3.4508748 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.2545180442 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 off. Nuclear repulsion after empirical dispersion term = 69.2521878083 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002417 0.000000 -0.001894 Rot= 1.000000 0.000000 -0.000243 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71439384 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008807 0.000000000 -0.004188095 2 8 -0.000010284 0.000000000 0.004192111 3 1 0.000001874 -0.000000000 -0.000004738 4 1 -0.000000397 -0.000000000 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192111 RMS 0.001710608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846624 RMS 0.001305393 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-05 DEPred=-2.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7279D-02 Trust test= 1.01D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06953 R2 -0.04554 0.08413 R3 0.08089 -0.03924 0.24838 R4 -0.04064 0.03274 0.03093 0.60394 A1 -0.02732 0.01833 0.04042 0.00796 0.15487 A2 -0.01944 0.03444 -0.03248 0.01244 -0.00753 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03156 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01273 0.15020 0.23753 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03956 0.00285 -0.00000 0.00000 0.00000 6.03956 R2 4.24478 0.00133 -0.00001 0.00000 -0.00001 4.24477 R3 1.86505 0.00131 0.00001 -0.00000 0.00001 1.86506 R4 1.81886 0.00000 -0.00000 0.00000 0.00000 1.81886 A1 1.76222 0.00000 -0.00000 0.00001 0.00001 1.76222 A2 2.81171 0.00057 0.00000 -0.00000 0.00000 2.81171 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.955431D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.196 -DE/DX = 0.0028 ! ! R2 R(1,3) 2.2462 -DE/DX = 0.0013 ! ! R3 R(2,3) 0.9869 -DE/DX = 0.0013 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.9676 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.0992 -DE/DX = 0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560650 RMS(Int)= 0.00485401 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00485401 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485401 Iteration 1 RMS(Cart)= 0.00179646 RMS(Int)= 0.00155705 Iteration 2 RMS(Cart)= 0.00057609 RMS(Int)= 0.00171834 Iteration 3 RMS(Cart)= 0.00018480 RMS(Int)= 0.00182921 Iteration 4 RMS(Cart)= 0.00005928 RMS(Int)= 0.00186955 Iteration 5 RMS(Cart)= 0.00001902 RMS(Int)= 0.00188294 Iteration 6 RMS(Cart)= 0.00000610 RMS(Int)= 0.00188728 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188868 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006953 -0.000000 -0.078778 2 8 0 -0.002943 -0.000000 3.129207 3 1 0 0.222732 0.000000 2.162736 4 1 0 -0.964749 0.000000 3.092673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.208000 0.000000 3 H 2.251876 0.992469 0.000000 4 H 3.316972 0.962499 1.508275 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.5777751 3.4471660 3.4250797 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.0108499985 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 off. Nuclear repulsion after empirical dispersion term = 69.0085311689 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.21D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004409 -0.000000 -0.010405 Rot= 1.000000 -0.000000 0.000404 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71446069 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000034811 0.000000000 -0.003662986 2 8 0.001123334 0.000000000 -0.000368548 3 1 -0.001122093 -0.000000000 0.004115634 4 1 -0.000036053 -0.000000000 -0.000084100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115634 RMS 0.001658872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002478970 RMS 0.001320159 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 501 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 R4 A1 R1 0.06953 R2 -0.04554 0.08413 R3 0.08089 -0.03924 0.24838 R4 -0.04064 0.03274 0.03093 0.60394 A1 -0.02732 0.01833 0.04042 0.00796 0.15487 A2 -0.01944 0.03444 -0.03248 0.01244 -0.00753 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03156 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01274 0.15020 0.23736 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47788846D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00433987 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.06224 0.00117 0.00000 0.00000 0.00000 6.06224 R2 4.25543 0.00248 0.00000 0.01160 0.01160 4.26703 R3 1.87549 -0.00183 0.00000 -0.01060 -0.01060 1.86489 R4 1.81886 0.00004 0.00000 0.00003 0.00003 1.81890 A1 1.76222 -0.00015 0.00000 0.00028 0.00028 1.76250 A2 2.81623 0.00115 0.00000 -0.00289 -0.00289 2.81334 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.009225 0.001800 NO RMS Displacement 0.004341 0.001200 NO Predicted change in Energy=-2.239759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005490 -0.000000 -0.079832 2 8 0 -0.002712 -0.000000 3.128157 3 1 0 0.223683 0.000000 2.167618 4 1 0 -0.964469 0.000000 3.089894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.208000 0.000000 3 H 2.258017 0.986859 0.000000 4 H 3.314813 0.962518 1.504094 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.2206161 3.4469686 3.4248702 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 69.0172541876 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 off. Nuclear repulsion after empirical dispersion term = 69.0149351015 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.18D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002609 0.000000 -0.001825 Rot= 1.000000 0.000000 -0.000255 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71448322 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008970 0.000000000 -0.003699208 2 8 -0.000011558 0.000000000 0.003704179 3 1 0.000002937 -0.000000000 -0.000005735 4 1 -0.000000348 -0.000000000 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704179 RMS 0.001511217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514483 RMS 0.001153144 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-05 DEPred=-2.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7949D-02 Trust test= 1.01D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06983 R2 -0.04569 0.08413 R3 0.08132 -0.03933 0.24879 R4 -0.04063 0.03272 0.03096 0.60394 A1 -0.02727 0.01830 0.04051 0.00796 0.15488 A2 -0.01945 0.03438 -0.03238 0.01243 -0.00754 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03150 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01274 0.15018 0.23772 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00131. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.06224 0.00251 -0.00000 0.00000 0.00000 6.06224 R2 4.26703 0.00118 -0.00002 0.00003 0.00001 4.26705 R3 1.86489 0.00116 0.00001 -0.00000 0.00001 1.86491 R4 1.81890 0.00000 -0.00000 0.00000 0.00000 1.81890 A1 1.76250 0.00000 -0.00000 0.00000 0.00000 1.76250 A2 2.81334 0.00050 0.00000 -0.00006 -0.00006 2.81328 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-8.497130D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.208 -DE/DX = 0.0025 ! ! R2 R(1,3) 2.258 -DE/DX = 0.0012 ! ! R3 R(2,3) 0.9869 -DE/DX = 0.0012 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.984 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.1925 -DE/DX = 0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560593 RMS(Int)= 0.00485454 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00485454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485454 Iteration 1 RMS(Cart)= 0.00179663 RMS(Int)= 0.00155754 Iteration 2 RMS(Cart)= 0.00057627 RMS(Int)= 0.00171890 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00182984 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00187021 Iteration 5 RMS(Cart)= 0.00001904 RMS(Int)= 0.00188362 Iteration 6 RMS(Cart)= 0.00000611 RMS(Int)= 0.00188796 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188936 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.007983 -0.000000 -0.087925 2 8 0 -0.003155 -0.000000 3.132055 3 1 0 0.222167 0.000000 2.165584 4 1 0 -0.965002 0.000000 3.096125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.220000 0.000000 3 H 2.263665 0.992389 0.000000 4 H 3.329395 0.962518 1.508402 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.7316995 3.4211186 3.3993701 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.7752800513 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 off. Nuclear repulsion after empirical dispersion term = 68.7729724137 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.21D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004350 0.000000 -0.010391 Rot= 1.000000 0.000000 0.000399 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71453909 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000033400 0.000000000 -0.003193924 2 8 0.001123912 0.000000000 -0.000855461 3 1 -0.001121450 -0.000000000 0.004133855 4 1 -0.000035863 -0.000000000 -0.000084469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133855 RMS 0.001595621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336438 RMS 0.001270876 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 501 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 R4 A1 R1 0.06983 R2 -0.04569 0.08413 R3 0.08132 -0.03933 0.24879 R4 -0.04063 0.03272 0.03096 0.60394 A1 -0.02727 0.01830 0.04051 0.00796 0.15488 A2 -0.01945 0.03438 -0.03238 0.01243 -0.00754 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03150 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01275 0.15019 0.23755 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.51213076D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00448119 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.08492 0.00084 0.00000 0.00000 0.00000 6.08492 R2 4.27771 0.00234 0.00000 0.01177 0.01177 4.28948 R3 1.87534 -0.00199 0.00000 -0.01064 -0.01064 1.86470 R4 1.81890 0.00004 0.00000 0.00003 0.00003 1.81893 A1 1.76251 -0.00015 0.00000 0.00026 0.00026 1.76276 A2 2.81779 0.00108 0.00000 -0.00320 -0.00320 2.81459 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-2.256924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006420 -0.000000 -0.088943 2 8 0 -0.002955 -0.000000 3.131043 3 1 0 0.223274 0.000000 2.170567 4 1 0 -0.964746 0.000000 3.093172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.220000 0.000000 3 H 2.269893 0.986759 0.000000 4 H 3.327014 0.962537 1.504192 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3172518 3.4209457 3.3991826 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.7820471498 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 off. Nuclear repulsion after empirical dispersion term = 68.7797392030 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.19D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002778 -0.000000 -0.001762 Rot= 1.000000 -0.000000 -0.000265 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71456179 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008838 0.000000000 -0.003234512 2 8 -0.000012282 0.000000000 0.003240578 3 1 0.000003741 -0.000000000 -0.000006858 4 1 -0.000000298 -0.000000000 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240578 RMS 0.001321732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199004 RMS 0.001008500 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D-01 4.8557D-02 Trust test= 1.01D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07011 R2 -0.04582 0.08414 R3 0.08173 -0.03944 0.24926 R4 -0.04062 0.03271 0.03098 0.60393 A1 -0.02722 0.01826 0.04060 0.00796 0.15488 A2 -0.01947 0.03433 -0.03234 0.01243 -0.00755 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03146 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01275 0.15017 0.23803 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00156. Iteration 1 RMS(Cart)= 0.00005770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.08492 0.00220 -0.00000 0.00000 0.00000 6.08492 R2 4.28948 0.00103 -0.00002 0.00004 0.00003 4.28950 R3 1.86470 0.00102 0.00002 -0.00000 0.00001 1.86472 R4 1.81893 0.00000 -0.00000 0.00000 0.00000 1.81893 A1 1.76276 0.00000 -0.00000 -0.00000 -0.00000 1.76276 A2 2.81459 0.00044 0.00000 -0.00010 -0.00010 2.81449 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.973827D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.22 -DE/DX = 0.0022 ! ! R2 R(1,3) 2.2699 -DE/DX = 0.001 ! ! R3 R(2,3) 0.9868 -DE/DX = 0.001 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 100.9989 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.2641 -DE/DX = 0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560649 RMS(Int)= 0.00485488 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00485488 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485488 Iteration 1 RMS(Cart)= 0.00179703 RMS(Int)= 0.00155784 Iteration 2 RMS(Cart)= 0.00057647 RMS(Int)= 0.00171925 Iteration 3 RMS(Cart)= 0.00018498 RMS(Int)= 0.00183023 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00187063 Iteration 5 RMS(Cart)= 0.00001905 RMS(Int)= 0.00188404 Iteration 6 RMS(Cart)= 0.00000611 RMS(Int)= 0.00188839 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188979 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008896 -0.000000 -0.097032 2 8 0 -0.003399 -0.000000 3.134945 3 1 0 0.221774 0.000000 2.168538 4 1 0 -0.965279 0.000000 3.099387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.232000 0.000000 3 H 2.275549 0.992292 0.000000 4 H 3.341572 0.962537 1.508500 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.8235695 3.3953908 3.3739707 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.5417356343 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 off. Nuclear repulsion after empirical dispersion term = 68.5394391827 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.22D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004306 0.000000 -0.010383 Rot= 1.000000 0.000000 0.000395 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71460723 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000031802 0.000000000 -0.002747859 2 8 0.001125644 0.000000000 -0.001317942 3 1 -0.001121820 -0.000000000 0.004150610 4 1 -0.000035626 -0.000000000 -0.000084809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150610 RMS 0.001555911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200418 RMS 0.001239052 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 501 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 R4 A1 R1 0.07011 R2 -0.04582 0.08414 R3 0.08173 -0.03944 0.24926 R4 -0.04062 0.03271 0.03098 0.60393 A1 -0.02722 0.01826 0.04060 0.00796 0.15488 A2 -0.01947 0.03433 -0.03234 0.01243 -0.00755 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03146 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01276 0.15017 0.23786 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.54233220D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460569 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.10759 0.00053 0.00000 0.00000 0.00000 6.10759 R2 4.30016 0.00220 0.00000 0.01191 0.01191 4.31207 R3 1.87516 -0.00213 0.00000 -0.01067 -0.01067 1.86449 R4 1.81893 0.00004 0.00000 0.00003 0.00003 1.81897 A1 1.76276 -0.00015 0.00000 0.00024 0.00024 1.76300 A2 2.81899 0.00102 0.00000 -0.00346 -0.00346 2.81553 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.009581 0.001800 NO RMS Displacement 0.004607 0.001200 NO Predicted change in Energy=-2.272052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.007249 -0.000000 -0.098018 2 8 0 -0.003227 -0.000000 3.133964 3 1 0 0.223016 0.000000 2.173608 4 1 0 -0.965045 0.000000 3.096284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.232000 0.000000 3 H 2.281851 0.986646 0.000000 4 H 3.339000 0.962555 1.504267 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3599895 3.3952385 3.3738019 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.5488435302 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 off. Nuclear repulsion after empirical dispersion term = 68.5465467286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.20D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002920 0.000000 -0.001707 Rot= 1.000000 0.000000 -0.000273 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71463008 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008462 0.000000000 -0.002791940 2 8 -0.000012499 0.000000000 0.002799130 3 1 0.000004275 -0.000000000 -0.000007999 4 1 -0.000000237 -0.000000000 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799130 RMS 0.001141285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898690 RMS 0.000870788 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-05 DEPred=-2.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D-01 4.9083D-02 Trust test= 1.01D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07034 R2 -0.04595 0.08416 R3 0.08211 -0.03959 0.24979 R4 -0.04061 0.03270 0.03100 0.60393 A1 -0.02717 0.01823 0.04070 0.00796 0.15489 A2 -0.01950 0.03431 -0.03233 0.01242 -0.00757 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03143 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01276 0.15016 0.23844 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00182. Iteration 1 RMS(Cart)= 0.00006734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.10759 0.00190 -0.00000 0.00000 0.00000 6.10759 R2 4.31207 0.00089 -0.00002 0.00005 0.00003 4.31210 R3 1.86449 0.00088 0.00002 -0.00000 0.00002 1.86451 R4 1.81897 0.00000 -0.00000 0.00000 0.00000 1.81897 A1 1.76300 0.00000 -0.00000 -0.00000 -0.00000 1.76300 A2 2.81553 0.00037 0.00001 -0.00012 -0.00011 2.81542 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.081220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.232 -DE/DX = 0.0019 ! ! R2 R(1,3) 2.2819 -DE/DX = 0.0009 ! ! R3 R(2,3) 0.9866 -DE/DX = 0.0009 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0127 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.3179 -DE/DX = 0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00560796 RMS(Int)= 0.00485507 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00485507 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485507 Iteration 1 RMS(Cart)= 0.00179761 RMS(Int)= 0.00155800 Iteration 2 RMS(Cart)= 0.00057669 RMS(Int)= 0.00171943 Iteration 3 RMS(Cart)= 0.00018507 RMS(Int)= 0.00183043 Iteration 4 RMS(Cart)= 0.00005940 RMS(Int)= 0.00187084 Iteration 5 RMS(Cart)= 0.00001906 RMS(Int)= 0.00188426 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00188861 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00189001 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009717 -0.000000 -0.106104 2 8 0 -0.003669 -0.000000 3.137867 3 1 0 0.221521 0.000000 2.171579 4 1 0 -0.965575 0.000000 3.102496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.244000 0.000000 3 H 2.287510 0.992182 0.000000 4 H 3.353552 0.962556 1.508577 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.8652574 3.3699720 3.3488721 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.3101648132 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 off. Nuclear repulsion after empirical dispersion term = 68.3078795569 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.23D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004278 -0.000000 -0.010381 Rot= 1.000000 -0.000000 0.000391 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71466559 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000030053 0.000000000 -0.002322634 2 8 0.001128315 0.000000000 -0.001758141 3 1 -0.001123028 -0.000000000 0.004165896 4 1 -0.000035339 -0.000000000 -0.000085121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165896 RMS 0.001537966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277862 RMS 0.001223344 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 501 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 R4 A1 R1 0.07034 R2 -0.04595 0.08416 R3 0.08211 -0.03959 0.24979 R4 -0.04061 0.03270 0.03100 0.60393 A1 -0.02717 0.01823 0.04070 0.00796 0.15489 A2 -0.01950 0.03431 -0.03233 0.01242 -0.00757 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03143 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01276 0.15016 0.23827 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.56822436D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470949 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.13027 0.00024 0.00000 0.00000 0.00000 6.13027 R2 4.32277 0.00207 0.00000 0.01202 0.01202 4.33479 R3 1.87495 -0.00228 0.00000 -0.01069 -0.01069 1.86426 R4 1.81897 0.00004 0.00000 0.00003 0.00003 1.81900 A1 1.76300 -0.00015 0.00000 0.00023 0.00023 1.76323 A2 2.81991 0.00096 0.00000 -0.00368 -0.00368 2.81623 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.009714 0.001800 NO RMS Displacement 0.004711 0.001200 NO Predicted change in Energy=-2.285006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008002 -0.000000 -0.107065 2 8 0 -0.003522 -0.000000 3.136914 3 1 0 0.222873 0.000000 2.176719 4 1 0 -0.965360 0.000000 3.099270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.244000 0.000000 3 H 2.293871 0.986523 0.000000 4 H 3.350824 0.962574 1.504327 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3614871 3.3698364 3.3487184 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.3175880089 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 off. Nuclear repulsion after empirical dispersion term = 68.3153023747 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.21D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003031 0.000000 -0.001662 Rot= 1.000000 0.000000 -0.000280 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71468856 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000007866 0.000000000 -0.002369265 2 8 -0.000012257 0.000000000 0.002377498 3 1 0.000004551 -0.000000000 -0.000009056 4 1 -0.000000160 -0.000000000 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377498 RMS 0.000968944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611943 RMS 0.000739285 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-05 DEPred=-2.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9512D-02 Trust test= 1.01D+00 RLast= 1.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07054 R2 -0.04607 0.08421 R3 0.08246 -0.03976 0.25035 R4 -0.04061 0.03269 0.03102 0.60393 A1 -0.02712 0.01818 0.04080 0.00796 0.15490 A2 -0.01953 0.03431 -0.03234 0.01242 -0.00758 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03141 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01276 0.15015 0.23893 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00207. Iteration 1 RMS(Cart)= 0.00006563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.13027 0.00161 -0.00000 0.00000 0.00000 6.13027 R2 4.33479 0.00075 -0.00002 0.00005 0.00003 4.33481 R3 1.86426 0.00075 0.00002 -0.00000 0.00002 1.86428 R4 1.81900 0.00000 -0.00000 0.00000 0.00000 1.81900 A1 1.76323 0.00000 -0.00000 -0.00000 -0.00000 1.76323 A2 2.81623 0.00032 0.00001 -0.00012 -0.00011 2.81612 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.082246D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.244 -DE/DX = 0.0016 ! ! R2 R(1,3) 2.2939 -DE/DX = 0.0008 ! ! R3 R(2,3) 0.9865 -DE/DX = 0.0007 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0257 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.3582 -DE/DX = 0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561012 RMS(Int)= 0.00485514 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00485514 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485514 Iteration 1 RMS(Cart)= 0.00179832 RMS(Int)= 0.00155805 Iteration 2 RMS(Cart)= 0.00057693 RMS(Int)= 0.00171948 Iteration 3 RMS(Cart)= 0.00018515 RMS(Int)= 0.00183049 Iteration 4 RMS(Cart)= 0.00005942 RMS(Int)= 0.00187091 Iteration 5 RMS(Cart)= 0.00001907 RMS(Int)= 0.00188433 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00188868 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00189008 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010468 -0.000000 -0.115153 2 8 0 -0.003961 -0.000000 3.140815 3 1 0 0.221372 0.000000 2.174684 4 1 0 -0.965887 0.000000 3.105492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.256000 0.000000 3 H 2.299529 0.992061 0.000000 4 H 3.365385 0.962574 1.508638 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.8688566 3.3448523 3.3240650 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.0805145458 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 off. Nuclear repulsion after empirical dispersion term = 68.0782405094 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.24D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004261 0.000000 -0.010384 Rot= 1.000000 0.000000 0.000389 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71471459 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000028167 0.000000000 -0.001916035 2 8 0.001131722 0.000000000 -0.002178368 3 1 -0.001124887 -0.000000000 0.004179812 4 1 -0.000035001 -0.000000000 -0.000085409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179812 RMS 0.001539556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414415 RMS 0.001222117 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 501 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 R4 A1 R1 0.07054 R2 -0.04607 0.08421 R3 0.08246 -0.03976 0.25035 R4 -0.04061 0.03269 0.03102 0.60393 A1 -0.02712 0.01818 0.04080 0.00796 0.15490 A2 -0.01953 0.03431 -0.03234 0.01242 -0.00758 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03141 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01277 0.15015 0.23876 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.58994764D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00479144 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.15295 -0.00004 0.00000 0.00000 0.00000 6.15295 R2 4.34548 0.00195 0.00000 0.01210 0.01210 4.35758 R3 1.87472 -0.00241 0.00000 -0.01071 -0.01071 1.86402 R4 1.81900 0.00004 0.00000 0.00003 0.00003 1.81904 A1 1.76323 -0.00015 0.00000 0.00022 0.00022 1.76345 A2 2.82061 0.00090 0.00000 -0.00385 -0.00385 2.81676 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.009818 0.001800 NO RMS Displacement 0.004793 0.001200 NO Predicted change in Energy=-2.295858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008702 -0.000000 -0.116093 2 8 0 -0.003834 -0.000000 3.139882 3 1 0 0.222811 0.000000 2.179879 4 1 0 -0.965687 0.000000 3.102170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.256000 0.000000 3 H 2.305934 0.986394 0.000000 4 H 3.362536 0.962592 1.504376 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3337319 3.3447295 3.3239230 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.0882268926 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 off. Nuclear repulsion after empirical dispersion term = 68.0859524631 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.21D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003113 0.000000 -0.001627 Rot= 1.000000 0.000000 -0.000284 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71473766 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000007057 0.000000000 -0.001964310 2 8 -0.000011599 0.000000000 0.001973415 3 1 0.000004602 -0.000000000 -0.000009946 4 1 -0.000000061 -0.000000000 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973415 RMS 0.000803803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337220 RMS 0.000613290 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-05 DEPred=-2.30D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 5.0454D-01 4.9842D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07071 R2 -0.04619 0.08428 R3 0.08277 -0.03997 0.25093 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02707 0.01814 0.04090 0.00796 0.15491 A2 -0.01955 0.03431 -0.03238 0.01241 -0.00760 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03140 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01277 0.15014 0.23948 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00228. Iteration 1 RMS(Cart)= 0.00005540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.15295 0.00134 -0.00000 0.00000 0.00000 6.15295 R2 4.35758 0.00062 -0.00003 0.00004 0.00002 4.35760 R3 1.86402 0.00062 0.00002 -0.00000 0.00002 1.86404 R4 1.81904 0.00000 -0.00000 0.00000 -0.00000 1.81904 A1 1.76345 0.00000 -0.00000 -0.00000 -0.00000 1.76345 A2 2.81676 0.00026 0.00001 -0.00010 -0.00009 2.81667 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.009544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.256 -DE/DX = 0.0013 ! ! R2 R(1,3) 2.3059 -DE/DX = 0.0006 ! ! R3 R(2,3) 0.9864 -DE/DX = 0.0006 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0383 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.3887 -DE/DX = 0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561276 RMS(Int)= 0.00485512 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00485512 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485512 Iteration 1 RMS(Cart)= 0.00179912 RMS(Int)= 0.00155802 Iteration 2 RMS(Cart)= 0.00057718 RMS(Int)= 0.00171945 Iteration 3 RMS(Cart)= 0.00018523 RMS(Int)= 0.00183046 Iteration 4 RMS(Cart)= 0.00005945 RMS(Int)= 0.00187087 Iteration 5 RMS(Cart)= 0.00001908 RMS(Int)= 0.00188429 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00188864 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00189004 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011171 -0.000000 -0.124184 2 8 0 -0.004267 -0.000000 3.143780 3 1 0 0.221298 0.000000 2.177834 4 1 0 -0.966209 0.000000 3.108408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.268000 0.000000 3 H 2.311587 0.991933 0.000000 4 H 3.377117 0.962592 1.508689 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.8456014 3.3200223 3.2995406 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.8527338252 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 off. Nuclear repulsion after empirical dispersion term = 67.8504710471 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.24D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004253 0.000000 -0.010390 Rot= 1.000000 0.000000 0.000387 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71475460 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000026138 0.000000000 -0.001525990 2 8 0.001135691 0.000000000 -0.002580872 3 1 -0.001127215 -0.000000000 0.004192536 4 1 -0.000034614 -0.000000000 -0.000085674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192536 RMS 0.001558218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545261 RMS 0.001233600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 501 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 R4 A1 R1 0.07071 R2 -0.04619 0.08428 R3 0.08277 -0.03997 0.25093 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02707 0.01814 0.04090 0.00796 0.15491 A2 -0.01955 0.03431 -0.03238 0.01241 -0.00760 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03140 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01278 0.15014 0.23931 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.60798599D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00485288 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17562 -0.00031 0.00000 0.00000 0.00000 6.17562 R2 4.36827 0.00183 0.00000 0.01216 0.01217 4.38043 R3 1.87448 -0.00255 0.00000 -0.01072 -0.01072 1.86377 R4 1.81904 0.00004 0.00000 0.00003 0.00003 1.81907 A1 1.76345 -0.00015 0.00000 0.00022 0.00022 1.76367 A2 2.82116 0.00085 0.00000 -0.00397 -0.00397 2.81719 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.009895 0.001800 NO RMS Displacement 0.004854 0.001200 NO Predicted change in Energy=-2.304852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009368 -0.000000 -0.125109 2 8 0 -0.004156 -0.000000 3.142863 3 1 0 0.222802 0.000000 2.183069 4 1 0 -0.966021 0.000000 3.105014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.268000 0.000000 3 H 2.318025 0.986262 0.000000 4 H 3.374178 0.962610 1.504421 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.2870889 3.3199089 3.2994073 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.8607109211 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 off. Nuclear repulsion after empirical dispersion term = 67.8584477459 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.22D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003169 -0.000000 -0.001600 Rot= 1.000000 -0.000000 -0.000287 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71477776 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000006033 0.000000000 -0.001575137 2 8 -0.000010569 0.000000000 0.001584877 3 1 0.000004474 -0.000000000 -0.000010609 4 1 0.000000062 -0.000000000 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584877 RMS 0.000645056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073157 RMS 0.000492183 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-05 DEPred=-2.30D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D-01 5.0081D-02 Trust test= 1.00D+00 RLast= 1.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07085 R2 -0.04630 0.08437 R3 0.08305 -0.04019 0.25151 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02702 0.01810 0.04101 0.00796 0.15492 A2 -0.01957 0.03432 -0.03242 0.01241 -0.00762 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03139 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01278 0.15014 0.24008 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00245. Iteration 1 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17562 0.00107 -0.00000 0.00000 0.00000 6.17562 R2 4.38043 0.00050 -0.00003 0.00003 0.00000 4.38044 R3 1.86377 0.00050 0.00003 -0.00000 0.00003 1.86379 R4 1.81907 -0.00000 -0.00000 -0.00000 -0.00000 1.81907 A1 1.76367 0.00000 -0.00000 -0.00000 -0.00000 1.76367 A2 2.81719 0.00021 0.00001 -0.00008 -0.00007 2.81712 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-8.855453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.268 -DE/DX = 0.0011 ! ! R2 R(1,3) 2.318 -DE/DX = 0.0005 ! ! R3 R(2,3) 0.9863 -DE/DX = 0.0005 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0507 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4129 -DE/DX = 0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561570 RMS(Int)= 0.00485505 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00485505 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485505 Iteration 1 RMS(Cart)= 0.00179998 RMS(Int)= 0.00155794 Iteration 2 RMS(Cart)= 0.00057744 RMS(Int)= 0.00171936 Iteration 3 RMS(Cart)= 0.00018530 RMS(Int)= 0.00183035 Iteration 4 RMS(Cart)= 0.00005947 RMS(Int)= 0.00187076 Iteration 5 RMS(Cart)= 0.00001909 RMS(Int)= 0.00188418 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188853 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188993 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011843 -0.000000 -0.133204 2 8 0 -0.004583 -0.000000 3.146755 3 1 0 0.221271 0.000000 2.181011 4 1 0 -0.966539 0.000000 3.111276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.280000 0.000000 3 H 2.323672 0.991802 0.000000 4 H 3.388787 0.962610 1.508736 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.8050383 3.2954737 3.2752914 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.6267761279 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 off. Nuclear repulsion after empirical dispersion term = 67.6245246573 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.25D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004251 0.000000 -0.010399 Rot= 1.000000 0.000000 0.000385 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71478597 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000023959 -0.000000000 -0.001150737 2 8 0.001140079 0.000000000 -0.002967651 3 1 -0.001129855 -0.000000000 0.004204307 4 1 -0.000034182 -0.000000000 -0.000085918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204307 RMS 0.001591457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671010 RMS 0.001256011 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 501 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 R4 A1 R1 0.07085 R2 -0.04630 0.08437 R3 0.08305 -0.04019 0.25151 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02702 0.01810 0.04101 0.00796 0.15492 A2 -0.01957 0.03432 -0.03242 0.01241 -0.00762 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03139 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01278 0.15014 0.23990 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.62308314D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00489696 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.19830 -0.00057 0.00000 0.00000 0.00000 6.19830 R2 4.39110 0.00171 0.00000 0.01221 0.01221 4.40331 R3 1.87423 -0.00267 0.00000 -0.01072 -0.01072 1.86351 R4 1.81907 0.00004 0.00000 0.00003 0.00003 1.81910 A1 1.76367 -0.00015 0.00000 0.00022 0.00022 1.76388 A2 2.82161 0.00080 0.00000 -0.00406 -0.00406 2.81754 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.009949 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-2.312364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010016 -0.000000 -0.134118 2 8 0 -0.004484 0.000000 3.145850 3 1 0 0.222822 0.000000 2.186276 4 1 0 -0.966360 0.000000 3.107829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.280000 0.000000 3 H 2.330131 0.986129 0.000000 4 H 3.385784 0.962628 1.504465 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.2297107 3.2953670 3.2751643 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.6349970498 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 off. Nuclear repulsion after empirical dispersion term = 67.6327451877 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.23D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003204 0.000000 -0.001580 Rot= 1.000000 0.000000 -0.000288 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71480920 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000004793 0.000000000 -0.001200197 2 8 -0.000009215 0.000000000 0.001210285 3 1 0.000004216 -0.000000000 -0.000011002 4 1 0.000000206 -0.000000000 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210285 RMS 0.000492063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818667 RMS 0.000375468 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-05 DEPred=-2.31D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D-01 5.0244D-02 Trust test= 1.00D+00 RLast= 1.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07096 R2 -0.04640 0.08446 R3 0.08331 -0.04043 0.25209 R4 -0.04060 0.03268 0.03104 0.60393 A1 -0.02697 0.01805 0.04111 0.00796 0.15493 A2 -0.01959 0.03434 -0.03246 0.01241 -0.00764 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01278 0.15013 0.24069 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00255. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.19830 0.00082 -0.00000 0.00000 0.00000 6.19830 R2 4.40331 0.00038 -0.00003 0.00002 -0.00001 4.40330 R3 1.86351 0.00038 0.00003 -0.00000 0.00003 1.86354 R4 1.81910 -0.00000 -0.00000 -0.00000 -0.00000 1.81910 A1 1.76388 0.00000 -0.00000 0.00000 0.00000 1.76389 A2 2.81754 0.00016 0.00001 -0.00005 -0.00004 2.81750 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.333465D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.28 -DE/DX = 0.0008 ! ! R2 R(1,3) 2.3301 -DE/DX = 0.0004 ! ! R3 R(2,3) 0.9861 -DE/DX = 0.0004 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0631 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4333 -DE/DX = 0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00561880 RMS(Int)= 0.00485495 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00485495 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485495 Iteration 1 RMS(Cart)= 0.00180088 RMS(Int)= 0.00155783 Iteration 2 RMS(Cart)= 0.00057770 RMS(Int)= 0.00171924 Iteration 3 RMS(Cart)= 0.00018538 RMS(Int)= 0.00183022 Iteration 4 RMS(Cart)= 0.00005949 RMS(Int)= 0.00187062 Iteration 5 RMS(Cart)= 0.00001909 RMS(Int)= 0.00188403 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188838 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188978 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012498 -0.000000 -0.142218 2 8 0 -0.004904 -0.000000 3.149736 3 1 0 0.221271 0.000000 2.184204 4 1 0 -0.966873 0.000000 3.114116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.292000 0.000000 3 H 2.335771 0.991669 0.000000 4 H 3.400423 0.962628 1.508782 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.7545087 3.2711994 3.2513105 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.4026010163 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 off. Nuclear repulsion after empirical dispersion term = 67.4003609101 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.26D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004251 -0.000000 -0.010409 Rot= 1.000000 -0.000000 0.000384 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71480899 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000021628 0.000000000 -0.000788968 2 8 0.001144774 0.000000000 -0.003340304 3 1 -0.001132688 -0.000000000 0.004215419 4 1 -0.000033714 -0.000000000 -0.000086146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215419 RMS 0.001636876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792195 RMS 0.001287640 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 501 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 R4 A1 R1 0.07096 R2 -0.04640 0.08446 R3 0.08331 -0.04043 0.25209 R4 -0.04060 0.03268 0.03104 0.60393 A1 -0.02697 0.01805 0.04111 0.00796 0.15493 A2 -0.01959 0.03434 -0.03246 0.01241 -0.00764 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01279 0.15014 0.24051 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.63619611D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00492832 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22098 -0.00082 0.00000 0.00000 0.00000 6.22098 R2 4.41397 0.00160 0.00000 0.01223 0.01223 4.42620 R3 1.87398 -0.00279 0.00000 -0.01072 -0.01072 1.86326 R4 1.81910 0.00004 0.00000 0.00003 0.00003 1.81913 A1 1.76389 -0.00015 0.00000 0.00022 0.00022 1.76410 A2 2.82199 0.00075 0.00000 -0.00413 -0.00413 2.81786 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.009988 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-2.318877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010655 -0.000000 -0.143123 2 8 0 -0.004816 -0.000000 3.148840 3 1 0 0.222856 0.000000 2.189489 4 1 0 -0.966702 0.000000 3.110632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.292000 0.000000 3 H 2.342245 0.985996 0.000000 4 H 3.397375 0.962645 1.504510 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.1671331 3.2710974 3.2511880 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.4110497373 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 off. Nuclear repulsion after empirical dispersion term = 67.4088092521 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.24D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003222 0.000000 -0.001565 Rot= 1.000000 0.000000 -0.000288 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71483229 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000003346 0.000000000 -0.000838459 2 8 -0.000007592 0.000000000 0.000848577 3 1 0.000003883 -0.000000000 -0.000011091 4 1 0.000000363 -0.000000000 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848577 RMS 0.000344396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573030 RMS 0.000262818 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-05 DEPred=-2.32D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0352D-02 Trust test= 1.00D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07106 R2 -0.04651 0.08457 R3 0.08356 -0.04068 0.25267 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02693 0.01801 0.04121 0.00796 0.15494 A2 -0.01961 0.03436 -0.03250 0.01241 -0.00765 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01279 0.15013 0.24131 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00257. Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22098 0.00057 -0.00000 0.00000 0.00000 6.22098 R2 4.42620 0.00026 -0.00003 0.00001 -0.00002 4.42618 R3 1.86326 0.00027 0.00003 -0.00000 0.00003 1.86329 R4 1.81913 -0.00000 -0.00000 -0.00000 -0.00000 1.81913 A1 1.76410 0.00000 -0.00000 0.00000 0.00000 1.76411 A2 2.81786 0.00011 0.00001 -0.00002 -0.00001 2.81785 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.693162D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.292 -DE/DX = 0.0006 ! ! R2 R(1,3) 2.3422 -DE/DX = 0.0003 ! ! R3 R(2,3) 0.986 -DE/DX = 0.0003 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0757 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4517 -DE/DX = 0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562199 RMS(Int)= 0.00485483 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00485483 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485483 Iteration 1 RMS(Cart)= 0.00180180 RMS(Int)= 0.00155771 Iteration 2 RMS(Cart)= 0.00057797 RMS(Int)= 0.00171910 Iteration 3 RMS(Cart)= 0.00018545 RMS(Int)= 0.00183006 Iteration 4 RMS(Cart)= 0.00005951 RMS(Int)= 0.00187045 Iteration 5 RMS(Cart)= 0.00001910 RMS(Int)= 0.00188386 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188821 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188961 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00189006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013145 -0.000000 -0.151229 2 8 0 -0.005229 -0.000000 3.152719 3 1 0 0.221286 0.000000 2.187404 4 1 0 -0.967209 0.000000 3.116944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.304000 0.000000 3 H 2.347878 0.991535 0.000000 4 H 3.412045 0.962645 1.508829 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.6987003 3.2471934 3.2275925 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.1801755468 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 off. Nuclear repulsion after empirical dispersion term = 67.1779468659 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004251 0.000000 -0.010420 Rot= 1.000000 0.000000 0.000382 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71482396 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000019158 0.000000000 -0.000439940 2 8 0.001149700 0.000000000 -0.003699891 3 1 -0.001135629 -0.000000000 0.004226195 4 1 -0.000033229 -0.000000000 -0.000086364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226195 RMS 0.001692234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909211 RMS 0.001326876 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 501 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 R4 A1 R1 0.07106 R2 -0.04651 0.08457 R3 0.08356 -0.04068 0.25267 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02693 0.01801 0.04121 0.00796 0.15494 A2 -0.01961 0.03436 -0.03250 0.01241 -0.00765 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01280 0.15013 0.24113 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.64842225D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00495311 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.24365 -0.00106 0.00000 0.00000 0.00000 6.24365 R2 4.43685 0.00149 0.00000 0.01225 0.01226 4.44910 R3 1.87373 -0.00291 0.00000 -0.01072 -0.01072 1.86301 R4 1.81913 0.00004 0.00000 0.00003 0.00003 1.81917 A1 1.76411 -0.00016 0.00000 0.00022 0.00022 1.76433 A2 2.82234 0.00070 0.00000 -0.00418 -0.00418 2.81816 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.010019 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-2.324944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011291 -0.000000 -0.152128 2 8 0 -0.005150 -0.000000 3.151830 3 1 0 0.222897 0.000000 2.192706 4 1 0 -0.967045 0.000000 3.113430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.304000 0.000000 3 H 2.354363 0.985863 0.000000 4 H 3.408961 0.962661 1.504558 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.1017888 3.2470951 3.2274735 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.1888424230 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 off. Nuclear repulsion after empirical dispersion term = 67.1866133794 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.24D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003233 -0.000000 -0.001553 Rot= 1.000000 -0.000000 -0.000288 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71484732 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000001716 0.000000000 -0.000489510 2 8 -0.000005764 0.000000000 0.000499323 3 1 0.000003539 -0.000000000 -0.000010854 4 1 0.000000508 -0.000000000 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499323 RMS 0.000201889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335952 RMS 0.000154101 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-05 DEPred=-2.32D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0433D-02 Trust test= 1.00D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07117 R2 -0.04661 0.08467 R3 0.08380 -0.04092 0.25324 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02688 0.01797 0.04132 0.00796 0.15495 A2 -0.01963 0.03437 -0.03255 0.01241 -0.00767 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03137 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01279 0.15013 0.24192 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00252. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.24365 0.00034 -0.00000 0.00000 0.00000 6.24365 R2 4.44910 0.00015 -0.00003 -0.00000 -0.00003 4.44907 R3 1.86301 0.00016 0.00003 -0.00000 0.00003 1.86304 R4 1.81917 -0.00000 -0.00000 -0.00000 -0.00000 1.81917 A1 1.76433 0.00000 -0.00000 0.00001 0.00001 1.76433 A2 2.81816 0.00006 0.00001 0.00000 0.00001 2.81817 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-3.997945D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.304 -DE/DX = 0.0003 ! ! R2 R(1,3) 2.3544 -DE/DX = 0.0002 ! ! R3 R(2,3) 0.9859 -DE/DX = 0.0002 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.0885 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4688 -DE/DX = 0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562524 RMS(Int)= 0.00485470 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00485470 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485470 Iteration 1 RMS(Cart)= 0.00180272 RMS(Int)= 0.00155758 Iteration 2 RMS(Cart)= 0.00057823 RMS(Int)= 0.00171894 Iteration 3 RMS(Cart)= 0.00018553 RMS(Int)= 0.00182989 Iteration 4 RMS(Cart)= 0.00005953 RMS(Int)= 0.00187027 Iteration 5 RMS(Cart)= 0.00001910 RMS(Int)= 0.00188368 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188802 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188942 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013787 -0.000000 -0.160239 2 8 0 -0.005557 -0.000000 3.155704 3 1 0 0.221311 0.000000 2.190609 4 1 0 -0.967547 0.000000 3.119764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.316000 0.000000 3 H 2.359990 0.991402 0.000000 4 H 3.423658 0.962661 1.508878 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.6390879 3.2234513 3.2041329 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.9594759174 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 off. Nuclear repulsion after empirical dispersion term = 66.9572587221 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004248 0.000000 -0.010429 Rot= 1.000000 0.000000 0.000381 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71483116 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000016570 0.000000000 -0.000103537 2 8 0.001154822 0.000000000 -0.004046837 3 1 -0.001138636 -0.000000000 0.004236955 4 1 -0.000032756 -0.000000000 -0.000086581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236955 RMS 0.001755428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022280 RMS 0.001372196 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 501 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 R4 A1 R1 0.07117 R2 -0.04661 0.08467 R3 0.08380 -0.04092 0.25324 R4 -0.04060 0.03269 0.03103 0.60393 A1 -0.02688 0.01797 0.04132 0.00796 0.15495 A2 -0.01963 0.03437 -0.03255 0.01241 -0.00767 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03137 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01280 0.15013 0.24174 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.66090556D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00497914 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.26633 -0.00129 0.00000 0.00000 0.00000 6.26633 R2 4.45974 0.00139 0.00000 0.01227 0.01228 4.47201 R3 1.87348 -0.00302 0.00000 -0.01072 -0.01072 1.86276 R4 1.81917 0.00004 0.00000 0.00003 0.00003 1.81920 A1 1.76433 -0.00016 0.00000 0.00022 0.00022 1.76455 A2 2.82266 0.00066 0.00000 -0.00423 -0.00423 2.81843 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.010051 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-2.331138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011921 -0.000000 -0.161131 2 8 0 -0.005487 0.000000 3.154823 3 1 0 0.222950 -0.000000 2.195928 4 1 0 -0.967390 -0.000000 3.116219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.316000 0.000000 3 H 2.366487 0.985729 0.000000 4 H 3.420537 0.962678 1.504608 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.0323441 3.2233567 3.2040176 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.9683593937 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 off. Nuclear repulsion after empirical dispersion term = 66.9661418524 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.25D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003245 0.000000 -0.001540 Rot= 1.000000 0.000000 -0.000287 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71485458 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000063 -0.000000000 -0.000153553 2 8 -0.000003791 -0.000000000 0.000162767 3 1 0.000003243 0.000000000 -0.000010323 4 1 0.000000611 0.000000000 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162767 RMS 0.000064682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107578 RMS 0.000049428 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-05 DEPred=-2.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0520D-02 Trust test= 1.00D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07128 R2 -0.04671 0.08476 R3 0.08405 -0.04114 0.25381 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02684 0.01792 0.04142 0.00796 0.15496 A2 -0.01965 0.03439 -0.03260 0.01241 -0.00769 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03137 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01280 0.15012 0.24252 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00239. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.26633 0.00011 -0.00000 0.00000 0.00000 6.26633 R2 4.47201 0.00005 -0.00003 -0.00001 -0.00003 4.47198 R3 1.86276 0.00006 0.00003 -0.00000 0.00003 1.86278 R4 1.81920 -0.00000 -0.00000 -0.00000 -0.00000 1.81920 A1 1.76455 0.00000 -0.00000 0.00001 0.00001 1.76456 A2 2.81843 0.00002 0.00001 0.00001 0.00002 2.81845 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.233233D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.316 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.3665 -DE/DX = 0.0 ! ! R3 R(2,3) 0.9857 -DE/DX = 0.0001 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1015 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4842 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00562858 RMS(Int)= 0.00485455 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00485454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485454 Iteration 1 RMS(Cart)= 0.00180366 RMS(Int)= 0.00155743 Iteration 2 RMS(Cart)= 0.00057849 RMS(Int)= 0.00171877 Iteration 3 RMS(Cart)= 0.00018560 RMS(Int)= 0.00182970 Iteration 4 RMS(Cart)= 0.00005955 RMS(Int)= 0.00187007 Iteration 5 RMS(Cart)= 0.00001911 RMS(Int)= 0.00188347 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188781 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188921 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014418 0.000000 -0.169246 2 8 0 -0.005889 0.000000 3.158692 3 1 0 0.221352 -0.000000 2.193823 4 1 0 -0.967888 -0.000000 3.122569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.328000 0.000000 3 H 2.372112 0.991267 0.000000 4 H 3.435254 0.962678 1.508927 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.5735950 3.1999700 3.1809289 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.7404883728 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 off. Nuclear repulsion after empirical dispersion term = 66.7382827186 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.28D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004240 0.000000 -0.010436 Rot= 1.000000 0.000000 0.000379 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71483088 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000013888 -0.000000000 0.000219782 2 8 0.001160147 -0.000000000 -0.004380924 3 1 -0.001141713 0.000000000 0.004247947 4 1 -0.000032321 0.000000000 -0.000086804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380924 RMS 0.001824465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003131418 RMS 0.001422138 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 501 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 R4 A1 R1 0.07128 R2 -0.04671 0.08476 R3 0.08405 -0.04114 0.25381 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02684 0.01792 0.04142 0.00796 0.15496 A2 -0.01965 0.03439 -0.03260 0.01241 -0.00769 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03137 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01281 0.15012 0.24234 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67462488D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00501458 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.28901 -0.00151 0.00000 0.00000 0.00000 6.28901 R2 4.48264 0.00129 0.00000 0.01231 0.01231 4.49495 R3 1.87322 -0.00313 0.00000 -0.01072 -0.01072 1.86250 R4 1.81920 0.00004 0.00000 0.00003 0.00003 1.81923 A1 1.76456 -0.00016 0.00000 0.00022 0.00022 1.76478 A2 2.82295 0.00061 0.00000 -0.00430 -0.00430 2.81864 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.010094 0.001800 NO RMS Displacement 0.005016 0.001200 NO Predicted change in Energy=-2.337950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012535 0.000000 -0.170129 2 8 0 -0.005830 0.000000 3.157820 3 1 0 0.223027 -0.000000 2.199165 4 1 0 -0.967739 -0.000000 3.118982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.328000 0.000000 3 H 2.378626 0.985594 0.000000 4 H 3.432082 0.962693 1.504655 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.9538439 3.1998802 3.1808182 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.7495952089 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 off. Nuclear repulsion after empirical dispersion term = 66.7473892219 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.26D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003267 -0.000000 -0.001524 Rot= 1.000000 -0.000000 -0.000287 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71485438 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000001954 -0.000000000 0.000168703 2 8 -0.000001737 -0.000000000 -0.000160288 3 1 0.000003042 0.000000000 -0.000009583 4 1 0.000000650 0.000000000 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168703 RMS 0.000067245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111582 RMS 0.000051247 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-05 DEPred=-2.34D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.0454D-01 5.0647D-02 Trust test= 1.00D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07141 R2 -0.04681 0.08483 R3 0.08433 -0.04135 0.25439 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02679 0.01788 0.04152 0.00796 0.15496 A2 -0.01968 0.03441 -0.03267 0.01241 -0.00771 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03137 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01280 0.15011 0.24312 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00220. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.28901 -0.00011 -0.00000 0.00000 0.00000 6.28901 R2 4.49495 -0.00006 -0.00003 -0.00001 -0.00003 4.49492 R3 1.86250 -0.00005 0.00002 -0.00000 0.00002 1.86253 R4 1.81923 -0.00000 -0.00000 -0.00000 -0.00000 1.81923 A1 1.76478 0.00000 -0.00000 0.00001 0.00001 1.76479 A2 2.81864 -0.00002 0.00001 0.00002 0.00003 2.81867 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.604292D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.328 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.3786 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9856 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1146 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4963 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00563213 RMS(Int)= 0.00485436 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00485436 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485436 Iteration 1 RMS(Cart)= 0.00180464 RMS(Int)= 0.00155724 Iteration 2 RMS(Cart)= 0.00057876 RMS(Int)= 0.00171856 Iteration 3 RMS(Cart)= 0.00018567 RMS(Int)= 0.00182946 Iteration 4 RMS(Cart)= 0.00005957 RMS(Int)= 0.00186982 Iteration 5 RMS(Cart)= 0.00001911 RMS(Int)= 0.00188321 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188756 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188895 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015031 0.000000 -0.178246 2 8 0 -0.006227 0.000000 3.161686 3 1 0 0.221423 -0.000000 2.197055 4 1 0 -0.968234 -0.000000 3.125342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.340000 0.000000 3 H 2.384251 0.991129 0.000000 4 H 3.446811 0.962693 1.508974 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.4969152 3.1767476 3.1579783 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.5232082740 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 off. Nuclear repulsion after empirical dispersion term = 66.5210142072 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004225 -0.000000 -0.010441 Rot= 1.000000 -0.000000 0.000376 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71482346 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000011138 -0.000000000 0.000529137 2 8 0.001165721 -0.000000000 -0.004701401 3 1 -0.001144915 0.000000000 0.004259301 4 1 -0.000031945 0.000000000 -0.000087037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701401 RMS 0.001897438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236456 RMS 0.001475289 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 501 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 R4 A1 R1 0.07141 R2 -0.04681 0.08483 R3 0.08433 -0.04135 0.25439 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02679 0.01788 0.04152 0.00796 0.15496 A2 -0.01968 0.03441 -0.03267 0.01241 -0.00771 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03137 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01281 0.15011 0.24293 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.69020598D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00506628 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.31168 -0.00173 0.00000 0.00000 -0.00000 6.31168 R2 4.50558 0.00119 0.00000 0.01235 0.01236 4.51794 R3 1.87296 -0.00324 0.00000 -0.01073 -0.01073 1.86224 R4 1.81923 0.00004 0.00000 0.00003 0.00003 1.81926 A1 1.76479 -0.00016 0.00000 0.00022 0.00022 1.76501 A2 2.82316 0.00057 0.00000 -0.00441 -0.00440 2.81876 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.010158 0.001800 NO RMS Displacement 0.005068 0.001200 NO Predicted change in Energy=-2.345693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013119 0.000000 -0.179116 2 8 0 -0.006182 0.000000 3.160828 3 1 0 0.223151 -0.000000 2.202430 4 1 0 -0.968095 -0.000000 3.121696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.340000 0.000000 3 H 2.390790 0.985454 0.000000 4 H 3.443566 0.962709 1.504698 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.8586128 3.1766647 3.1578741 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.5325520530 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 off. Nuclear repulsion after empirical dispersion term = 66.5303576603 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.26D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003308 0.000000 -0.001502 Rot= 1.000000 0.000000 -0.000289 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71484703 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000003914 -0.000000000 0.000476241 2 8 0.000000341 -0.000000000 -0.000468697 3 1 0.000002956 0.000000000 -0.000008763 4 1 0.000000617 0.000000000 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476241 RMS 0.000192913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320798 RMS 0.000147132 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-05 DEPred=-2.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.0454D-01 5.0841D-02 Trust test= 1.00D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07156 R2 -0.04690 0.08486 R3 0.08463 -0.04152 0.25500 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02674 0.01784 0.04163 0.00796 0.15497 A2 -0.01973 0.03443 -0.03277 0.01241 -0.00773 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01280 0.15010 0.24372 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00198. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.31168 -0.00032 0.00000 0.00000 0.00000 6.31168 R2 4.51794 -0.00015 -0.00002 -0.00000 -0.00003 4.51791 R3 1.86224 -0.00014 0.00002 -0.00000 0.00002 1.86226 R4 1.81926 -0.00000 -0.00000 -0.00000 -0.00000 1.81926 A1 1.76501 0.00000 -0.00000 0.00001 0.00001 1.76502 A2 2.81876 -0.00007 0.00001 0.00001 0.00002 2.81877 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.642305D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.34 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.3908 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9855 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1276 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.5029 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00563602 RMS(Int)= 0.00485412 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00485412 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485412 Iteration 1 RMS(Cart)= 0.00180568 RMS(Int)= 0.00155700 Iteration 2 RMS(Cart)= 0.00057903 RMS(Int)= 0.00171829 Iteration 3 RMS(Cart)= 0.00018574 RMS(Int)= 0.00182915 Iteration 4 RMS(Cart)= 0.00005959 RMS(Int)= 0.00186949 Iteration 5 RMS(Cart)= 0.00001912 RMS(Int)= 0.00188288 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188722 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188862 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015611 0.000000 -0.187234 2 8 0 -0.006576 0.000000 3.164692 3 1 0 0.221546 -0.000000 2.200319 4 1 0 -0.968588 -0.000000 3.128062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.352000 0.000000 3 H 2.396418 0.990987 0.000000 4 H 3.458299 0.962709 1.509015 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.4015295 3.1537830 3.1352801 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.3076372097 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 off. Nuclear repulsion after empirical dispersion term = 66.3054547651 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004205 -0.000000 -0.010444 Rot= 1.000000 -0.000000 0.000373 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71480922 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000008348 -0.000000000 0.000823466 2 8 0.001171618 -0.000000000 -0.005007191 3 1 -0.001148338 0.000000000 0.004271001 4 1 -0.000031627 0.000000000 -0.000087277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005007191 RMS 0.001972553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337089 RMS 0.001530303 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 501 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 R4 A1 R1 0.07156 R2 -0.04690 0.08486 R3 0.08463 -0.04152 0.25500 R4 -0.04060 0.03269 0.03102 0.60393 A1 -0.02674 0.01784 0.04163 0.00796 0.15497 A2 -0.01973 0.03443 -0.03277 0.01241 -0.00773 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03138 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01281 0.15010 0.24353 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.70779946D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00513836 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33436 -0.00193 0.00000 0.00000 -0.00000 6.33436 R2 4.52857 0.00110 0.00000 0.01242 0.01243 4.54100 R3 1.87269 -0.00334 0.00000 -0.01074 -0.01073 1.86196 R4 1.81926 0.00004 0.00000 0.00003 0.00003 1.81928 A1 1.76502 -0.00016 0.00000 0.00021 0.00021 1.76523 A2 2.82327 0.00053 0.00000 -0.00455 -0.00454 2.81873 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.010245 0.001800 NO RMS Displacement 0.005140 0.001200 NO Predicted change in Energy=-2.354438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013659 -0.000000 -0.188087 2 8 0 -0.006549 -0.000000 3.163851 3 1 0 0.223345 0.000000 2.205740 4 1 0 -0.968462 0.000000 3.124334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.352000 0.000000 3 H 2.402994 0.985306 0.000000 4 H 3.454952 0.962724 1.504732 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.7378312 3.1537096 3.1351846 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.3172352412 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 off. Nuclear repulsion after empirical dispersion term = 66.3150524698 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.27D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003370 -0.000000 -0.001471 Rot= 1.000000 -0.000000 -0.000292 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71483289 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005901 0.000000000 0.000768007 2 8 0.000002397 0.000000000 -0.000761262 3 1 0.000002979 -0.000000000 -0.000008004 4 1 0.000000525 -0.000000000 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768007 RMS 0.000312179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519310 RMS 0.000238147 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-05 DEPred=-2.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D-01 5.1117D-02 Trust test= 1.01D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07172 R2 -0.04698 0.08487 R3 0.08496 -0.04168 0.25565 R4 -0.04060 0.03268 0.03104 0.60393 A1 -0.02668 0.01779 0.04175 0.00795 0.15498 A2 -0.01980 0.03446 -0.03290 0.01241 -0.00775 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03141 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01280 0.15009 0.24434 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00177. Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33436 -0.00052 0.00000 0.00000 0.00000 6.33436 R2 4.54100 -0.00025 -0.00002 0.00000 -0.00002 4.54098 R3 1.86196 -0.00023 0.00002 -0.00000 0.00002 1.86198 R4 1.81928 0.00000 -0.00000 -0.00000 -0.00000 1.81928 A1 1.76523 0.00000 -0.00000 0.00001 0.00001 1.76524 A2 2.81873 -0.00011 0.00001 -0.00001 -0.00000 2.81873 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.790595D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.352 -DE/DX = -0.0005 ! ! R2 R(1,3) 2.403 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9853 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1403 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.5012 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00564041 RMS(Int)= 0.00485380 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00485380 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485380 Iteration 1 RMS(Cart)= 0.00180682 RMS(Int)= 0.00155668 Iteration 2 RMS(Cart)= 0.00057932 RMS(Int)= 0.00171792 Iteration 3 RMS(Cart)= 0.00018581 RMS(Int)= 0.00182874 Iteration 4 RMS(Cart)= 0.00005960 RMS(Int)= 0.00186906 Iteration 5 RMS(Cart)= 0.00001912 RMS(Int)= 0.00188244 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188677 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188817 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016143 -0.000000 -0.196206 2 8 0 -0.006941 -0.000000 3.167714 3 1 0 0.221743 0.000000 2.203629 4 1 0 -0.968953 0.000000 3.130701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.364000 0.000000 3 H 2.408626 0.990836 0.000000 4 H 3.469687 0.962724 1.509046 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.2792273 3.1310756 3.1128332 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.0937787805 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 off. Nuclear repulsion after empirical dispersion term = 66.0916079810 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.30D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004181 0.000000 -0.010446 Rot= 1.000000 0.000000 0.000371 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71478855 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000005549 0.000000000 0.001101783 2 8 0.001177912 0.000000000 -0.005297162 3 1 -0.001152104 -0.000000000 0.004282896 4 1 -0.000031357 -0.000000000 -0.000087517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297162 RMS 0.002048181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003432951 RMS 0.001585951 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 501 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 R4 A1 R1 0.07172 R2 -0.04698 0.08487 R3 0.08496 -0.04168 0.25565 R4 -0.04060 0.03268 0.03104 0.60393 A1 -0.02668 0.01779 0.04175 0.00795 0.15498 A2 -0.01980 0.03446 -0.03290 0.01241 -0.00775 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03141 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01281 0.15009 0.24416 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.72706014D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00523130 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.35704 -0.00213 0.00000 0.00000 -0.00000 6.35704 R2 4.55164 0.00102 0.00000 0.01251 0.01251 4.56416 R3 1.87241 -0.00343 0.00000 -0.01075 -0.01075 1.86166 R4 1.81928 0.00004 0.00000 0.00003 0.00003 1.81931 A1 1.76524 -0.00016 0.00000 0.00020 0.00020 1.76544 A2 2.82323 0.00049 0.00000 -0.00472 -0.00472 2.81851 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.010355 0.001800 NO RMS Displacement 0.005233 0.001200 NO Predicted change in Energy=-2.364011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014138 0.000000 -0.197037 2 8 0 -0.006936 0.000000 3.166897 3 1 0 0.223633 -0.000000 2.209109 4 1 0 -0.968842 -0.000000 3.126870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.363999 0.000000 3 H 2.415248 0.985149 0.000000 4 H 3.466209 0.962739 1.504753 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.5833471 3.1310139 3.1127486 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.1036481476 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 off. Nuclear repulsion after empirical dispersion term = 66.1014770126 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.28D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003454 0.000000 -0.001432 Rot= 1.000000 0.000000 -0.000296 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71481232 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007877 -0.000000000 0.001043154 2 8 0.000004398 -0.000000000 -0.001037018 3 1 0.000003081 0.000000000 -0.000007427 4 1 0.000000398 0.000000000 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043154 RMS 0.000424630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706509 RMS 0.000323971 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-2.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.0454D-01 5.1477D-02 Trust test= 1.01D+00 RLast= 1.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07191 R2 -0.04706 0.08485 R3 0.08532 -0.04181 0.25636 R4 -0.04059 0.03267 0.03106 0.60393 A1 -0.02662 0.01775 0.04187 0.00795 0.15499 A2 -0.01988 0.03450 -0.03307 0.01240 -0.00778 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03145 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01279 0.15007 0.24501 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00160. Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.35704 -0.00071 0.00000 0.00000 0.00000 6.35704 R2 4.56416 -0.00034 -0.00002 0.00001 -0.00001 4.56415 R3 1.86166 -0.00032 0.00002 -0.00000 0.00002 1.86168 R4 1.81931 0.00000 -0.00000 0.00000 0.00000 1.81931 A1 1.76544 0.00000 -0.00000 0.00001 0.00001 1.76545 A2 2.81851 -0.00014 0.00001 -0.00003 -0.00002 2.81849 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.128693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.364 -DE/DX = -0.0007 ! ! R2 R(1,3) 2.4152 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9851 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1525 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4887 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00564545 RMS(Int)= 0.00485339 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00485338 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485338 Iteration 1 RMS(Cart)= 0.00180809 RMS(Int)= 0.00155626 Iteration 2 RMS(Cart)= 0.00057962 RMS(Int)= 0.00171744 Iteration 3 RMS(Cart)= 0.00018587 RMS(Int)= 0.00182820 Iteration 4 RMS(Cart)= 0.00005961 RMS(Int)= 0.00186849 Iteration 5 RMS(Cart)= 0.00001912 RMS(Int)= 0.00188185 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188618 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188758 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016616 0.000000 -0.205156 2 8 0 -0.007324 0.000000 3.170758 3 1 0 0.222033 -0.000000 2.206997 4 1 0 -0.969332 -0.000000 3.133238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.376000 0.000000 3 H 2.420884 0.990677 0.000000 4 H 3.480944 0.962739 1.509064 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.1227254 3.1086238 3.0906362 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.8816341121 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 off. Nuclear repulsion after empirical dispersion term = 65.8794749701 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.31D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004158 -0.000000 -0.010448 Rot= 1.000000 -0.000000 0.000368 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71476183 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000002778 -0.000000000 0.001363415 2 8 0.001184667 -0.000000000 -0.005570396 3 1 -0.001156333 0.000000000 0.004294731 4 1 -0.000031112 0.000000000 -0.000087750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570396 RMS 0.002122933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523704 RMS 0.001641170 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 501 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 R4 A1 R1 0.07191 R2 -0.04706 0.08485 R3 0.08532 -0.04181 0.25636 R4 -0.04059 0.03267 0.03106 0.60393 A1 -0.02662 0.01775 0.04187 0.00795 0.15499 A2 -0.01988 0.03450 -0.03307 0.01240 -0.00778 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03145 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01280 0.15007 0.24482 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.74722671D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00534187 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.37971 -0.00231 0.00000 0.00000 -0.00000 6.37971 R2 4.57481 0.00094 0.00000 0.01262 0.01262 4.58743 R3 1.87211 -0.00352 0.00000 -0.01076 -0.01076 1.86135 R4 1.81931 0.00004 0.00000 0.00003 0.00003 1.81934 A1 1.76545 -0.00016 0.00000 0.00020 0.00020 1.76565 A2 2.82300 0.00046 0.00000 -0.00493 -0.00493 2.81807 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.010485 0.001800 NO RMS Displacement 0.005343 0.001200 NO Predicted change in Energy=-2.374028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014547 -0.000000 -0.205961 2 8 0 -0.007345 -0.000000 3.169968 3 1 0 0.224030 0.000000 2.212546 4 1 0 -0.969239 0.000000 3.129285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.375999 0.000000 3 H 2.427562 0.984983 0.000000 4 H 3.477312 0.962754 1.504759 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.3892474 3.1085758 3.0905641 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.8917878738 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 off. Nuclear repulsion after empirical dispersion term = 65.8896283816 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003555 -0.000000 -0.001387 Rot= 1.000000 -0.000000 -0.000301 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71478570 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009806 0.000000000 0.001301256 2 8 0.000006327 0.000000000 -0.001295456 3 1 0.000003217 -0.000000000 -0.000007115 4 1 0.000000261 -0.000000000 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301256 RMS 0.000530068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882085 RMS 0.000404456 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D-01 5.1905D-02 Trust test= 1.01D+00 RLast= 1.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07209 R2 -0.04713 0.08482 R3 0.08570 -0.04193 0.25713 R4 -0.04058 0.03265 0.03109 0.60393 A1 -0.02656 0.01770 0.04200 0.00796 0.15501 A2 -0.01998 0.03455 -0.03328 0.01240 -0.00781 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03150 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01278 0.15005 0.24573 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00148. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.37971 -0.00088 0.00000 0.00000 0.00000 6.37972 R2 4.58743 -0.00042 -0.00002 0.00002 0.00000 4.58743 R3 1.86135 -0.00040 0.00002 -0.00000 0.00002 1.86136 R4 1.81934 0.00000 -0.00000 0.00000 0.00000 1.81934 A1 1.76565 0.00000 -0.00000 0.00001 0.00000 1.76565 A2 2.81807 -0.00018 0.00001 -0.00004 -0.00004 2.81804 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.734939D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.376 -DE/DX = -0.0009 ! ! R2 R(1,3) 2.4276 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.985 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.164 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4637 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00565123 RMS(Int)= 0.00485285 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00485285 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485285 Iteration 1 RMS(Cart)= 0.00180949 RMS(Int)= 0.00155572 Iteration 2 RMS(Cart)= 0.00057994 RMS(Int)= 0.00171683 Iteration 3 RMS(Cart)= 0.00018593 RMS(Int)= 0.00182751 Iteration 4 RMS(Cart)= 0.00005962 RMS(Int)= 0.00186776 Iteration 5 RMS(Cart)= 0.00001912 RMS(Int)= 0.00188111 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188543 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00188682 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017020 -0.000000 -0.214081 2 8 0 -0.007730 -0.000000 3.173828 3 1 0 0.222431 0.000000 2.210434 4 1 0 -0.969727 0.000000 3.135658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.388000 0.000000 3 H 2.433201 0.990506 0.000000 4 H 3.492052 0.962754 1.509067 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.9270390 3.0864257 3.0686869 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.6711980835 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 off. Nuclear repulsion after empirical dispersion term = 65.6690506039 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.32D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004137 0.000000 -0.010451 Rot= 1.000000 0.000000 0.000365 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71472945 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000075 0.000000000 0.001608171 2 8 0.001191917 0.000000000 -0.005826408 3 1 -0.001161125 -0.000000000 0.004306208 4 1 -0.000030867 -0.000000000 -0.000087971 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826408 RMS 0.002195720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003609119 RMS 0.001695116 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 501 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 R4 A1 R1 0.07209 R2 -0.04713 0.08482 R3 0.08570 -0.04193 0.25713 R4 -0.04058 0.03265 0.03109 0.60393 A1 -0.02656 0.01770 0.04200 0.00796 0.15501 A2 -0.01998 0.03455 -0.03328 0.01240 -0.00781 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03150 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01279 0.15005 0.24554 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76727131D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00546383 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40239 -0.00248 0.00000 0.00000 -0.00000 6.40239 R2 4.59808 0.00086 0.00000 0.01273 0.01273 4.61082 R3 1.87179 -0.00361 0.00000 -0.01078 -0.01077 1.86101 R4 1.81934 0.00003 0.00000 0.00003 0.00003 1.81937 A1 1.76565 -0.00016 0.00000 0.00018 0.00018 1.76583 A2 2.82256 0.00043 0.00000 -0.00516 -0.00516 2.81741 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.010627 0.001800 NO RMS Displacement 0.005465 0.001200 NO Predicted change in Energy=-2.383973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014881 0.000000 -0.214857 2 8 0 -0.007779 0.000000 3.173067 3 1 0 0.224543 -0.000000 2.216057 4 1 0 -0.969653 -0.000000 3.131571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.387999 0.000000 3 H 2.439939 0.984805 0.000000 4 H 3.488251 0.962769 1.504750 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.1529145 3.0863923 3.0686282 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.6816423884 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 off. Nuclear repulsion after empirical dispersion term = 65.6794945409 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003667 0.000000 -0.001337 Rot= 1.000000 0.000000 -0.000307 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71475342 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011656 -0.000000000 0.001542431 2 8 0.000008180 -0.000000000 -0.001536663 3 1 0.000003336 0.000000000 -0.000007097 4 1 0.000000140 0.000000000 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542431 RMS 0.000628536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046116 RMS 0.000479634 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2377D-02 Trust test= 1.01D+00 RLast= 1.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07227 R2 -0.04718 0.08476 R3 0.08609 -0.04205 0.25797 R4 -0.04056 0.03263 0.03113 0.60393 A1 -0.02650 0.01765 0.04214 0.00796 0.15502 A2 -0.02010 0.03461 -0.03353 0.01239 -0.00784 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03157 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01277 0.15003 0.24652 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00144. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40239 -0.00105 0.00000 0.00000 0.00000 6.40239 R2 4.61082 -0.00049 -0.00002 0.00002 0.00001 4.61082 R3 1.86101 -0.00048 0.00002 -0.00000 0.00002 1.86103 R4 1.81937 0.00000 -0.00000 0.00000 0.00000 1.81937 A1 1.76583 0.00000 -0.00000 0.00000 0.00000 1.76584 A2 2.81741 -0.00021 0.00001 -0.00005 -0.00005 2.81736 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.167930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.388 -DE/DX = -0.001 ! ! R2 R(1,3) 2.4399 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9848 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1749 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4255 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00565780 RMS(Int)= 0.00485219 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00485219 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485219 Iteration 1 RMS(Cart)= 0.00181105 RMS(Int)= 0.00155506 Iteration 2 RMS(Cart)= 0.00058028 RMS(Int)= 0.00171608 Iteration 3 RMS(Cart)= 0.00018599 RMS(Int)= 0.00182666 Iteration 4 RMS(Cart)= 0.00005962 RMS(Int)= 0.00186686 Iteration 5 RMS(Cart)= 0.00001911 RMS(Int)= 0.00188019 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00188451 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188590 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017352 0.000000 -0.222980 2 8 0 -0.008160 0.000000 3.176923 3 1 0 0.222941 -0.000000 2.213941 4 1 0 -0.970140 -0.000000 3.137955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.400000 0.000000 3 H 2.445578 0.990325 0.000000 4 H 3.503002 0.962769 1.509054 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.6903598 3.0644780 3.0469821 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.4624569375 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 off. Nuclear repulsion after empirical dispersion term = 65.4603211219 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.32D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004122 -0.000000 -0.010456 Rot= 1.000000 -0.000000 0.000363 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71469180 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000002521 -0.000000000 0.001836427 2 8 0.001199661 -0.000000000 -0.006065281 3 1 -0.001166538 0.000000000 0.004317031 4 1 -0.000030603 0.000000000 -0.000088177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065281 RMS 0.002265789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689130 RMS 0.001747199 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 501 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 R4 A1 R1 0.07227 R2 -0.04718 0.08476 R3 0.08609 -0.04205 0.25797 R4 -0.04056 0.03263 0.03113 0.60393 A1 -0.02650 0.01765 0.04214 0.00796 0.15502 A2 -0.02010 0.03461 -0.03353 0.01239 -0.00784 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03157 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01277 0.15003 0.24633 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78608107D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00558898 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.42507 -0.00264 0.00000 0.00000 0.00000 6.42507 R2 4.62147 0.00079 0.00000 0.01284 0.01285 4.63432 R3 1.87144 -0.00369 0.00000 -0.01079 -0.01079 1.86066 R4 1.81937 0.00003 0.00000 0.00003 0.00003 1.81940 A1 1.76584 -0.00016 0.00000 0.00017 0.00017 1.76601 A2 2.82190 0.00039 0.00000 -0.00539 -0.00538 2.81651 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.010770 0.001800 NO RMS Displacement 0.005590 0.001200 NO Predicted change in Energy=-2.393134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015143 -0.000000 -0.223727 2 8 0 -0.008237 -0.000000 3.176192 3 1 0 0.225171 0.000000 2.219640 4 1 0 -0.970084 0.000000 3.133733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.400000 0.000000 3 H 2.452377 0.984618 0.000000 4 H 3.499030 0.962784 1.504726 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.8754607 3.0644582 3.0469359 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.4731809314 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 off. Nuclear repulsion after empirical dispersion term = 65.4710447310 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.30D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003780 -0.000000 -0.001286 Rot= 1.000000 -0.000000 -0.000313 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71471586 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013404 0.000000000 0.001767390 2 8 0.000010015 0.000000000 -0.001761535 3 1 0.000003342 -0.000000000 -0.000007180 4 1 0.000000047 -0.000000000 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767390 RMS 0.000720360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199148 RMS 0.000549753 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-05 DEPred=-2.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2858D-02 Trust test= 1.01D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07244 R2 -0.04723 0.08471 R3 0.08648 -0.04218 0.25886 R4 -0.04054 0.03261 0.03117 0.60393 A1 -0.02643 0.01760 0.04229 0.00796 0.15503 A2 -0.02023 0.03468 -0.03382 0.01238 -0.00788 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03165 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01275 0.15001 0.24738 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00146. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.42507 -0.00120 -0.00000 0.00000 0.00000 6.42507 R2 4.63432 -0.00057 -0.00002 0.00002 0.00000 4.63432 R3 1.86066 -0.00055 0.00002 -0.00000 0.00002 1.86067 R4 1.81940 0.00000 -0.00000 0.00000 0.00000 1.81940 A1 1.76601 0.00000 -0.00000 0.00001 0.00000 1.76602 A2 2.81651 -0.00024 0.00001 -0.00005 -0.00004 2.81647 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.297154D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4 -DE/DX = -0.0012 ! ! R2 R(1,3) 2.4524 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9846 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1851 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.3743 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00566488 RMS(Int)= 0.00485123 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00485122 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00485122 Iteration 1 RMS(Cart)= 0.00181284 RMS(Int)= 0.00155435 Iteration 2 RMS(Cart)= 0.00058065 RMS(Int)= 0.00171527 Iteration 3 RMS(Cart)= 0.00018605 RMS(Int)= 0.00182574 Iteration 4 RMS(Cart)= 0.00005962 RMS(Int)= 0.00186589 Iteration 5 RMS(Cart)= 0.00001910 RMS(Int)= 0.00187920 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00188351 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188489 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017616 -0.000000 -0.231855 2 8 0 -0.008612 -0.000000 3.180044 3 1 0 0.223558 0.000000 2.217515 4 1 0 -0.970569 0.000000 3.140135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.412000 0.000000 3 H 2.458012 0.990134 0.000000 4 H 3.513805 0.962784 1.509028 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.4150131 3.0427761 3.0255175 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.2553858953 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 off. Nuclear repulsion after empirical dispersion term = 65.2532617466 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.33D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004116 0.000000 -0.010464 Rot= 1.000000 0.000000 0.000361 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71464923 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000004990 0.000000000 0.002049121 2 8 0.001207799 0.000000000 -0.006287671 3 1 -0.001172517 -0.000000000 0.004326923 4 1 -0.000030292 -0.000000000 -0.000088373 ------------------------------------------------------------------- Cartesian Forces: Max 0.006287671 RMS 0.002332708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763822 RMS 0.001797063 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 501 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 R4 A1 R1 0.07244 R2 -0.04723 0.08471 R3 0.08648 -0.04218 0.25886 R4 -0.04054 0.03261 0.03117 0.60393 A1 -0.02643 0.01760 0.04229 0.00796 0.15503 A2 -0.02023 0.03468 -0.03382 0.01238 -0.00788 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03165 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01275 0.15001 0.24719 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.80259994D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571052 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.44774 -0.00278 0.00000 0.00000 0.00000 6.44775 R2 4.64497 0.00073 0.00000 0.01295 0.01296 4.65793 R3 1.87108 -0.00376 0.00000 -0.01080 -0.01079 1.86029 R4 1.81940 0.00003 0.00000 0.00003 0.00003 1.81943 A1 1.76602 -0.00016 0.00000 0.00016 0.00016 1.76618 A2 2.82102 0.00037 0.00000 -0.00561 -0.00560 2.81542 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.010908 0.001800 NO RMS Displacement 0.005712 0.001200 NO Predicted change in Energy=-2.401263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015340 0.000000 -0.232573 2 8 0 -0.008717 0.000000 3.179342 3 1 0 0.225900 -0.000000 2.223287 4 1 0 -0.970530 -0.000000 3.135782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.412000 0.000000 3 H 2.464870 0.984422 0.000000 4 H 3.509666 0.962799 1.504690 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.5614361 3.0427699 3.0254839 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.2663885210 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 off. Nuclear repulsion after empirical dispersion term = 65.2642639733 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.31D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003887 0.000000 -0.001237 Rot= 1.000000 0.000000 -0.000318 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71467336 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015039 -0.000000000 0.001977332 2 8 0.000011768 -0.000000000 -0.001971006 3 1 0.000003295 0.000000000 -0.000007636 4 1 -0.000000025 0.000000000 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977332 RMS 0.000805975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341912 RMS 0.000615148 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-05 DEPred=-2.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 5.0454D-01 5.3320D-02 Trust test= 1.01D+00 RLast= 1.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07258 R2 -0.04727 0.08465 R3 0.08685 -0.04232 0.25979 R4 -0.04051 0.03259 0.03122 0.60393 A1 -0.02637 0.01755 0.04244 0.00796 0.15504 A2 -0.02036 0.03477 -0.03413 0.01237 -0.00791 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03174 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01273 0.14998 0.24832 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00156. Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.44775 -0.00134 -0.00000 0.00000 0.00000 6.44775 R2 4.65793 -0.00063 -0.00002 0.00002 -0.00000 4.65793 R3 1.86029 -0.00061 0.00002 -0.00000 0.00002 1.86030 R4 1.81943 0.00000 -0.00000 0.00000 0.00000 1.81943 A1 1.76618 0.00000 -0.00000 0.00001 0.00001 1.76619 A2 2.81542 -0.00027 0.00001 -0.00004 -0.00003 2.81539 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.402409D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.412 -DE/DX = -0.0013 ! ! R2 R(1,3) 2.4649 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9844 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1948 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.3116 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00567284 RMS(Int)= 0.00485032 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00485032 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00485032 Iteration 1 RMS(Cart)= 0.00181468 RMS(Int)= 0.00155347 Iteration 2 RMS(Cart)= 0.00058103 RMS(Int)= 0.00171427 Iteration 3 RMS(Cart)= 0.00018610 RMS(Int)= 0.00182461 Iteration 4 RMS(Cart)= 0.00005961 RMS(Int)= 0.00186470 Iteration 5 RMS(Cart)= 0.00001910 RMS(Int)= 0.00187798 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00188228 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188366 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017819 0.000000 -0.240707 2 8 0 -0.009085 0.000000 3.183186 3 1 0 0.224270 -0.000000 2.221149 4 1 0 -0.971012 -0.000000 3.142210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.424000 0.000000 3 H 2.470498 0.989934 0.000000 4 H 3.524474 0.962799 1.508989 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.1047293 3.0213149 3.0042884 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.0499560102 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 off. Nuclear repulsion after empirical dispersion term = 65.0478435345 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.34D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004116 -0.000000 -0.010476 Rot= 1.000000 -0.000000 0.000360 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71460207 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007293 -0.000000000 0.002247649 2 8 0.001216366 -0.000000000 -0.006494905 3 1 -0.001179124 0.000000000 0.004335822 4 1 -0.000029950 0.000000000 -0.000088566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494905 RMS 0.002396416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003833597 RMS 0.001844639 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 501 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 R4 A1 R1 0.07258 R2 -0.04727 0.08465 R3 0.08685 -0.04232 0.25979 R4 -0.04051 0.03259 0.03122 0.60393 A1 -0.02637 0.01755 0.04244 0.00796 0.15504 A2 -0.02036 0.03477 -0.03413 0.01237 -0.00791 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03174 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01273 0.14999 0.24812 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.81617362D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00581698 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.47042 -0.00292 0.00000 0.00000 0.00000 6.47042 R2 4.66856 0.00067 0.00000 0.01305 0.01305 4.68162 R3 1.87070 -0.00383 0.00000 -0.01080 -0.01080 1.85991 R4 1.81943 0.00003 0.00000 0.00003 0.00003 1.81945 A1 1.76619 -0.00016 0.00000 0.00016 0.00016 1.76635 A2 2.81996 0.00034 0.00000 -0.00580 -0.00580 2.81417 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.011028 0.001800 NO RMS Displacement 0.005818 0.001200 NO Predicted change in Energy=-2.407917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015486 -0.000000 -0.241400 2 8 0 -0.009215 -0.000000 3.182510 3 1 0 0.226709 0.000000 2.226985 4 1 0 -0.970988 0.000000 3.137743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.424000 0.000000 3 H 2.477406 0.984220 0.000000 4 H 3.520190 0.962814 1.504645 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.2182862 3.0213201 3.0042654 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 65.0612177617 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 off. Nuclear repulsion after empirical dispersion term = 65.0591048804 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.32D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003976 -0.000000 -0.001193 Rot= 1.000000 -0.000000 -0.000323 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71462627 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016557 0.000000000 0.002173882 2 8 0.000013481 0.000000000 -0.002166932 3 1 0.000003111 -0.000000000 -0.000008212 4 1 -0.000000035 -0.000000000 0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173882 RMS 0.000886091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475593 RMS 0.000676361 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 5.0454D-01 5.3718D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07270 R2 -0.04731 0.08462 R3 0.08719 -0.04249 0.26075 R4 -0.04049 0.03256 0.03127 0.60393 A1 -0.02630 0.01750 0.04259 0.00796 0.15506 A2 -0.02049 0.03486 -0.03446 0.01236 -0.00795 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03184 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01271 0.14997 0.24931 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.47042 -0.00148 -0.00000 0.00000 0.00000 6.47042 R2 4.68162 -0.00070 -0.00002 0.00001 -0.00002 4.68160 R3 1.85991 -0.00067 0.00002 -0.00000 0.00002 1.85992 R4 1.81945 0.00000 -0.00000 0.00000 0.00000 1.81946 A1 1.76635 0.00000 -0.00000 0.00001 0.00001 1.76636 A2 2.81417 -0.00030 0.00001 -0.00001 -0.00000 2.81416 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.427388D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.424 -DE/DX = -0.0015 ! ! R2 R(1,3) 2.4774 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9842 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2042 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.2398 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00568133 RMS(Int)= 0.00484932 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00484932 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484932 Iteration 1 RMS(Cart)= 0.00181662 RMS(Int)= 0.00155250 Iteration 2 RMS(Cart)= 0.00058141 RMS(Int)= 0.00171317 Iteration 3 RMS(Cart)= 0.00018614 RMS(Int)= 0.00182338 Iteration 4 RMS(Cart)= 0.00005960 RMS(Int)= 0.00186340 Iteration 5 RMS(Cart)= 0.00001908 RMS(Int)= 0.00187665 Iteration 6 RMS(Cart)= 0.00000611 RMS(Int)= 0.00188094 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00188232 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017976 -0.000000 -0.249543 2 8 0 -0.009574 -0.000000 3.186346 3 1 0 0.225056 0.000000 2.224831 4 1 0 -0.971465 0.000000 3.144203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.436000 0.000000 3 H 2.483025 0.989728 0.000000 4 H 3.535040 0.962814 1.508943 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.7674459 3.0000883 2.9832889 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.8461277098 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 off. Nuclear repulsion after empirical dispersion term = 64.8440269208 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.35D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004123 0.000000 -0.010490 Rot= 1.000000 0.000000 0.000359 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71455060 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009435 0.000000000 0.002433728 2 8 0.001225214 0.000000000 -0.006688593 3 1 -0.001186211 -0.000000000 0.004343629 4 1 -0.000029567 -0.000000000 -0.000088765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688593 RMS 0.002457039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003898871 RMS 0.001889997 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 501 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 R4 A1 R1 0.07270 R2 -0.04731 0.08462 R3 0.08719 -0.04249 0.26075 R4 -0.04049 0.03256 0.03127 0.60393 A1 -0.02630 0.01750 0.04259 0.00796 0.15506 A2 -0.02049 0.03486 -0.03446 0.01236 -0.00795 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03184 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01271 0.14997 0.24910 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.82632051D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00590359 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.49310 -0.00305 0.00000 0.00000 0.00000 6.49310 R2 4.69224 0.00061 0.00000 0.01312 0.01313 4.70537 R3 1.87032 -0.00390 0.00000 -0.01080 -0.01080 1.85952 R4 1.81946 0.00003 0.00000 0.00003 0.00003 1.81948 A1 1.76636 -0.00016 0.00000 0.00015 0.00015 1.76651 A2 2.81875 0.00031 0.00000 -0.00595 -0.00595 2.81280 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.011124 0.001800 NO RMS Displacement 0.005905 0.001200 NO Predicted change in Energy=-2.412860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015598 0.000000 -0.250215 2 8 0 -0.009726 0.000000 3.185691 3 1 0 0.227574 -0.000000 2.230718 4 1 0 -0.971453 -0.000000 3.139643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.436000 0.000000 3 H 2.489972 0.984015 0.000000 4 H 3.530639 0.962829 1.504597 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.8553067 3.0001023 2.9832742 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.8576255423 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 off. Nuclear repulsion after empirical dispersion term = 64.8555243500 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.33D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004045 0.000000 -0.001157 Rot= 1.000000 0.000000 -0.000326 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71457485 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017970 -0.000000000 0.002358871 2 8 0.000015191 -0.000000000 -0.002351235 3 1 0.000002802 0.000000000 -0.000008822 4 1 -0.000000023 0.000000000 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358871 RMS 0.000961475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601456 RMS 0.000733974 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 5.0454D-01 5.4033D-02 Trust test= 1.00D+00 RLast= 1.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07278 R2 -0.04733 0.08460 R3 0.08750 -0.04267 0.26172 R4 -0.04047 0.03254 0.03131 0.60393 A1 -0.02624 0.01744 0.04274 0.00796 0.15507 A2 -0.02062 0.03496 -0.03480 0.01236 -0.00799 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03193 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01269 0.14995 0.25033 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00186. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.49310 -0.00160 -0.00000 0.00000 0.00000 6.49310 R2 4.70537 -0.00075 -0.00002 -0.00001 -0.00003 4.70533 R3 1.85952 -0.00073 0.00002 -0.00000 0.00002 1.85954 R4 1.81948 0.00000 -0.00000 0.00000 0.00000 1.81948 A1 1.76651 0.00000 -0.00000 0.00001 0.00001 1.76652 A2 2.81280 -0.00033 0.00001 0.00002 0.00003 2.81283 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-7.192788D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.436 -DE/DX = -0.0016 ! ! R2 R(1,3) 2.49 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.984 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2134 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.1617 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00569018 RMS(Int)= 0.00484827 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00484826 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484826 Iteration 1 RMS(Cart)= 0.00181863 RMS(Int)= 0.00155148 Iteration 2 RMS(Cart)= 0.00058179 RMS(Int)= 0.00171201 Iteration 3 RMS(Cart)= 0.00018618 RMS(Int)= 0.00182207 Iteration 4 RMS(Cart)= 0.00005959 RMS(Int)= 0.00186201 Iteration 5 RMS(Cart)= 0.00001907 RMS(Int)= 0.00187524 Iteration 6 RMS(Cart)= 0.00000610 RMS(Int)= 0.00187951 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00188089 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00188133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018101 0.000000 -0.258367 2 8 0 -0.010075 0.000000 3.189517 3 1 0 0.225893 -0.000000 2.228545 4 1 0 -0.971926 -0.000000 3.146144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.448000 0.000000 3 H 2.495578 0.989519 0.000000 4 H 3.545539 0.962829 1.508893 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.4121119 2.9790897 2.9625130 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.6438589335 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 off. Nuclear repulsion after empirical dispersion term = 64.6417698533 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.36D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004137 -0.000000 -0.010507 Rot= 1.000000 -0.000000 0.000358 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71449507 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011428 -0.000000000 0.002609208 2 8 0.001234229 -0.000000000 -0.006870622 3 1 -0.001193647 0.000000000 0.004350391 4 1 -0.000029153 0.000000000 -0.000088978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006870622 RMS 0.002514894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003960205 RMS 0.001933353 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 501 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 R4 A1 R1 0.07278 R2 -0.04733 0.08460 R3 0.08750 -0.04267 0.26172 R4 -0.04047 0.03254 0.03131 0.60393 A1 -0.02624 0.01744 0.04274 0.00796 0.15507 A2 -0.02062 0.03496 -0.03480 0.01236 -0.00799 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03193 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01269 0.14995 0.25013 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83299871D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00596677 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51577 -0.00317 0.00000 0.00000 0.00000 6.51578 R2 4.71596 0.00056 0.00000 0.01318 0.01318 4.72914 R3 1.86992 -0.00396 0.00000 -0.01080 -0.01079 1.85913 R4 1.81948 0.00003 0.00000 0.00003 0.00003 1.81951 A1 1.76652 -0.00016 0.00000 0.00015 0.00015 1.76667 A2 2.81745 0.00029 0.00000 -0.00607 -0.00606 2.81138 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.011194 0.001800 NO RMS Displacement 0.005968 0.001200 NO Predicted change in Energy=-2.416079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015692 -0.000000 -0.259024 2 8 0 -0.010244 -0.000000 3.188878 3 1 0 0.228466 0.000000 2.234469 4 1 0 -0.971922 0.000000 3.141515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.448000 0.000000 3 H 2.502554 0.983809 0.000000 4 H 3.541051 0.962844 1.504548 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.4823582 2.9791097 2.9625040 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.6555672662 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 off. Nuclear repulsion after empirical dispersion term = 64.6534777949 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.33D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004089 -0.000000 -0.001130 Rot= 1.000000 -0.000000 -0.000327 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71451934 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019299 0.000000000 0.002534148 2 8 0.000016915 0.000000000 -0.002525859 3 1 0.000002378 -0.000000000 -0.000009374 4 1 0.000000006 -0.000000000 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534148 RMS 0.001032901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720785 RMS 0.000788578 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4250D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07282 R2 -0.04736 0.08460 R3 0.08777 -0.04288 0.26267 R4 -0.04045 0.03252 0.03135 0.60392 A1 -0.02618 0.01739 0.04289 0.00796 0.15508 A2 -0.02074 0.03506 -0.03513 0.01235 -0.00803 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03203 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01267 0.14994 0.25138 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00203. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51578 -0.00172 -0.00000 0.00000 0.00000 6.51578 R2 4.72914 -0.00081 -0.00003 -0.00003 -0.00005 4.72909 R3 1.85913 -0.00078 0.00002 0.00000 0.00002 1.85915 R4 1.81951 0.00000 -0.00000 0.00000 0.00000 1.81951 A1 1.76667 0.00000 -0.00000 0.00001 0.00001 1.76668 A2 2.81138 -0.00035 0.00001 0.00006 0.00007 2.81146 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-7.542565D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.448 -DE/DX = -0.0017 ! ! R2 R(1,3) 2.5026 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9838 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2227 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.0803 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00569921 RMS(Int)= 0.00484717 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00484717 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484717 Iteration 1 RMS(Cart)= 0.00182067 RMS(Int)= 0.00155043 Iteration 2 RMS(Cart)= 0.00058218 RMS(Int)= 0.00171081 Iteration 3 RMS(Cart)= 0.00018623 RMS(Int)= 0.00182072 Iteration 4 RMS(Cart)= 0.00005958 RMS(Int)= 0.00186059 Iteration 5 RMS(Cart)= 0.00001906 RMS(Int)= 0.00187378 Iteration 6 RMS(Cart)= 0.00000610 RMS(Int)= 0.00187805 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00187941 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018212 -0.000000 -0.267187 2 8 0 -0.010581 -0.000000 3.192693 3 1 0 0.226753 0.000000 2.232274 4 1 0 -0.972391 0.000000 3.148059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.460000 0.000000 3 H 2.508145 0.989309 0.000000 4 H 3.556008 0.962844 1.508843 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 532.0480741 2.9583128 2.9419548 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.4431070540 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 off. Nuclear repulsion after empirical dispersion term = 64.4410297134 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.36D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004154 0.000000 -0.010526 Rot= 1.000000 0.000000 0.000358 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71443567 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013296 0.000000000 0.002775880 2 8 0.001243301 0.000000000 -0.007042908 3 1 -0.001201287 -0.000000000 0.004356239 4 1 -0.000028719 -0.000000000 -0.000089212 ------------------------------------------------------------------- Cartesian Forces: Max 0.007042908 RMS 0.002570388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018194 RMS 0.001974995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 501 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 R4 A1 R1 0.07282 R2 -0.04736 0.08460 R3 0.08777 -0.04288 0.26267 R4 -0.04045 0.03252 0.03135 0.60392 A1 -0.02618 0.01739 0.04289 0.00796 0.15508 A2 -0.02074 0.03506 -0.03513 0.01235 -0.00803 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03203 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01267 0.14994 0.25117 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83653015D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00600591 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53845 -0.00329 0.00000 0.00000 0.00000 6.53845 R2 4.73971 0.00051 0.00000 0.01321 0.01321 4.75292 R3 1.86952 -0.00402 0.00000 -0.01079 -0.01078 1.85874 R4 1.81951 0.00003 0.00000 0.00003 0.00003 1.81954 A1 1.76669 -0.00016 0.00000 0.00015 0.00015 1.76684 A2 2.81609 0.00027 0.00000 -0.00614 -0.00613 2.80996 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002514 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.011238 0.001800 NO RMS Displacement 0.006007 0.001200 NO Predicted change in Energy=-2.417739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015786 0.000000 -0.267833 2 8 0 -0.010764 0.000000 3.192065 3 1 0 0.229361 -0.000000 2.238220 4 1 0 -0.972391 -0.000000 3.143386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.460000 0.000000 3 H 2.515138 0.983605 0.000000 4 H 3.551465 0.962858 1.504504 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.1087564 2.9583361 2.9419491 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.4550006061 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 off. Nuclear repulsion after empirical dispersion term = 64.4529228965 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.34D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004109 0.000000 -0.001112 Rot= 1.000000 0.000000 -0.000327 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71445996 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020573 -0.000000000 0.002701403 2 8 0.000018665 -0.000000000 -0.002692577 3 1 0.000001871 0.000000000 -0.000009785 4 1 0.000000038 0.000000000 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701403 RMS 0.001101076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834748 RMS 0.000840710 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4367D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07284 R2 -0.04738 0.08462 R3 0.08800 -0.04311 0.26360 R4 -0.04043 0.03251 0.03138 0.60392 A1 -0.02613 0.01734 0.04303 0.00796 0.15509 A2 -0.02084 0.03516 -0.03544 0.01234 -0.00806 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03212 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01265 0.14993 0.25243 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00218. Iteration 1 RMS(Cart)= 0.00008510 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53845 -0.00183 -0.00000 0.00000 0.00000 6.53845 R2 4.75292 -0.00086 -0.00003 -0.00005 -0.00008 4.75285 R3 1.85874 -0.00083 0.00002 0.00000 0.00002 1.85877 R4 1.81954 0.00000 -0.00000 0.00000 0.00000 1.81954 A1 1.76684 0.00000 -0.00000 0.00002 0.00002 1.76686 A2 2.80996 -0.00038 0.00001 0.00010 0.00012 2.81007 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.415722D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.46 -DE/DX = -0.0018 ! ! R2 R(1,3) 2.5151 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9836 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2323 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.9986 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00570826 RMS(Int)= 0.00484607 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00484607 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484607 Iteration 1 RMS(Cart)= 0.00182272 RMS(Int)= 0.00154937 Iteration 2 RMS(Cart)= 0.00058257 RMS(Int)= 0.00170961 Iteration 3 RMS(Cart)= 0.00018626 RMS(Int)= 0.00181936 Iteration 4 RMS(Cart)= 0.00005956 RMS(Int)= 0.00185916 Iteration 5 RMS(Cart)= 0.00001905 RMS(Int)= 0.00187232 Iteration 6 RMS(Cart)= 0.00000609 RMS(Int)= 0.00187657 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00187793 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018323 0.000000 -0.276007 2 8 0 -0.011090 0.000000 3.195868 3 1 0 0.227614 -0.000000 2.236003 4 1 0 -0.972854 -0.000000 3.149975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.472000 0.000000 3 H 2.520714 0.989101 0.000000 4 H 3.566481 0.962859 1.508798 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.6839521 2.9377517 2.9216087 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.2438319848 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 off. Nuclear repulsion after empirical dispersion term = 64.2417664220 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.37D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004173 -0.000000 -0.010545 Rot= 1.000000 -0.000000 0.000358 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71437257 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015071 -0.000000000 0.002935306 2 8 0.001252333 -0.000000000 -0.007207201 3 1 -0.001208981 0.000000000 0.004361367 4 1 -0.000028281 0.000000000 -0.000089472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207201 RMS 0.002623933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004073404 RMS 0.002015221 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 501 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 R4 A1 R1 0.07284 R2 -0.04738 0.08462 R3 0.08800 -0.04311 0.26360 R4 -0.04043 0.03251 0.03138 0.60392 A1 -0.02613 0.01734 0.04303 0.00796 0.15509 A2 -0.02084 0.03516 -0.03544 0.01234 -0.00806 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03212 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01266 0.14993 0.25222 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83753530D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00602338 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.56113 -0.00340 0.00000 0.00000 0.00000 6.56113 R2 4.76346 0.00046 0.00000 0.01322 0.01322 4.77668 R3 1.86913 -0.00407 0.00000 -0.01077 -0.01076 1.85837 R4 1.81954 0.00003 0.00000 0.00003 0.00003 1.81957 A1 1.76686 -0.00016 0.00000 0.00016 0.00016 1.76701 A2 2.81473 0.00025 0.00000 -0.00617 -0.00617 2.80856 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.011257 0.001800 NO RMS Displacement 0.006024 0.001200 NO Predicted change in Energy=-2.418153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015893 -0.000000 -0.276648 2 8 0 -0.011280 -0.000000 3.195246 3 1 0 0.230236 0.000000 2.241959 4 1 0 -0.972856 0.000000 3.145280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.472000 0.000000 3 H 2.527711 0.983405 0.000000 4 H 3.561912 0.962873 1.504466 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.7421607 2.9377759 2.9216042 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.2558883954 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 off. Nuclear repulsion after empirical dispersion term = 64.2538224938 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.35D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004107 -0.000000 -0.001102 Rot= 1.000000 -0.000000 -0.000325 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71439686 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021826 0.000000000 0.002862004 2 8 0.000020449 0.000000000 -0.002852827 3 1 0.000001321 -0.000000000 -0.000009994 4 1 0.000000056 -0.000000000 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862004 RMS 0.001166572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944291 RMS 0.000890807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4395D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07285 R2 -0.04740 0.08466 R3 0.08821 -0.04335 0.26449 R4 -0.04042 0.03250 0.03141 0.60392 A1 -0.02608 0.01729 0.04316 0.00796 0.15510 A2 -0.02094 0.03526 -0.03574 0.01234 -0.00809 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03220 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01264 0.14992 0.25347 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.00011430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.56113 -0.00194 -0.00000 0.00000 0.00000 6.56113 R2 4.77668 -0.00091 -0.00003 -0.00007 -0.00010 4.77659 R3 1.85837 -0.00088 0.00002 0.00000 0.00003 1.85839 R4 1.81957 -0.00000 -0.00000 0.00000 0.00000 1.81957 A1 1.76701 0.00000 -0.00000 0.00002 0.00002 1.76703 A2 2.80856 -0.00040 0.00001 0.00015 0.00016 2.80872 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.890979D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.472 -DE/DX = -0.0019 ! ! R2 R(1,3) 2.5277 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9834 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2423 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.9188 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00571719 RMS(Int)= 0.00484498 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00484497 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484497 Iteration 1 RMS(Cart)= 0.00182473 RMS(Int)= 0.00154833 Iteration 2 RMS(Cart)= 0.00058295 RMS(Int)= 0.00170842 Iteration 3 RMS(Cart)= 0.00018630 RMS(Int)= 0.00181802 Iteration 4 RMS(Cart)= 0.00005955 RMS(Int)= 0.00185774 Iteration 5 RMS(Cart)= 0.00001903 RMS(Int)= 0.00187088 Iteration 6 RMS(Cart)= 0.00000608 RMS(Int)= 0.00187512 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00187648 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018446 -0.000000 -0.284833 2 8 0 -0.011595 -0.000000 3.199037 3 1 0 0.228456 0.000000 2.239719 4 1 0 -0.973314 0.000000 3.151915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.484000 0.000000 3 H 2.533272 0.988896 0.000000 4 H 3.576986 0.962873 1.508759 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.3266182 2.9174013 2.9014699 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.0459988902 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 off. Nuclear repulsion after empirical dispersion term = 64.0439451480 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.38D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004191 0.000000 -0.010564 Rot= 1.000000 0.000000 0.000358 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71430590 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016790 0.000000000 0.003088669 2 8 0.001261250 0.000000000 -0.007364925 3 1 -0.001216603 -0.000000000 0.004366011 4 1 -0.000027858 -0.000000000 -0.000089755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364925 RMS 0.002675881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126321 RMS 0.002054283 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 501 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 R4 A1 R1 0.07285 R2 -0.04740 0.08466 R3 0.08821 -0.04335 0.26449 R4 -0.04042 0.03250 0.03141 0.60392 A1 -0.02608 0.01729 0.04316 0.00796 0.15510 A2 -0.02094 0.03526 -0.03574 0.01234 -0.00809 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03220 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01264 0.14992 0.25325 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83686458D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00602439 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.58381 -0.00350 0.00000 0.00000 0.00000 6.58381 R2 4.78719 0.00041 0.00000 0.01321 0.01322 4.80041 R3 1.86874 -0.00413 0.00000 -0.01075 -0.01075 1.85800 R4 1.81957 0.00003 0.00000 0.00003 0.00003 1.81959 A1 1.76703 -0.00016 0.00000 0.00016 0.00016 1.76719 A2 2.81340 0.00023 0.00000 -0.00617 -0.00617 2.80723 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.011258 0.001800 NO RMS Displacement 0.006025 0.001200 NO Predicted change in Energy=-2.417744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016021 0.000000 -0.285471 2 8 0 -0.011791 0.000000 3.198418 3 1 0 0.231078 -0.000000 2.245677 4 1 0 -0.973315 -0.000000 3.147215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.484000 0.000000 3 H 2.540267 0.983209 0.000000 4 H 3.572411 0.962886 1.504438 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.3876404 2.9174246 2.9014650 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 64.0582010558 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 off. Nuclear repulsion after empirical dispersion term = 64.0561470116 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.36D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004089 0.000000 -0.001098 Rot= 1.000000 0.000000 -0.000323 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71433018 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023091 -0.000000000 0.003016873 2 8 0.000022268 -0.000000000 -0.003007587 3 1 0.000000781 0.000000000 -0.000009956 4 1 0.000000042 0.000000000 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016873 RMS 0.001229778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050051 RMS 0.000939163 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4355D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07284 R2 -0.04743 0.08472 R3 0.08839 -0.04359 0.26534 R4 -0.04041 0.03249 0.03142 0.60392 A1 -0.02603 0.01724 0.04328 0.00796 0.15511 A2 -0.02102 0.03535 -0.03602 0.01234 -0.00812 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03228 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01263 0.14991 0.25447 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00234. Iteration 1 RMS(Cart)= 0.00013977 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.58381 -0.00205 -0.00000 0.00000 0.00000 6.58381 R2 4.80041 -0.00096 -0.00003 -0.00008 -0.00011 4.80030 R3 1.85800 -0.00093 0.00003 0.00000 0.00003 1.85802 R4 1.81959 -0.00000 -0.00000 0.00000 0.00000 1.81959 A1 1.76719 0.00000 -0.00000 0.00003 0.00002 1.76722 A2 2.80723 -0.00043 0.00001 0.00018 0.00020 2.80743 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.195214D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.484 -DE/DX = -0.0021 ! ! R2 R(1,3) 2.5403 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9832 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2528 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.8426 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00572592 RMS(Int)= 0.00484391 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00484391 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484391 Iteration 1 RMS(Cart)= 0.00182670 RMS(Int)= 0.00154732 Iteration 2 RMS(Cart)= 0.00058332 RMS(Int)= 0.00170727 Iteration 3 RMS(Cart)= 0.00018634 RMS(Int)= 0.00181672 Iteration 4 RMS(Cart)= 0.00005953 RMS(Int)= 0.00185637 Iteration 5 RMS(Cart)= 0.00001902 RMS(Int)= 0.00186947 Iteration 6 RMS(Cart)= 0.00000608 RMS(Int)= 0.00187370 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00187506 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018589 0.000000 -0.293667 2 8 0 -0.012095 0.000000 3.202198 3 1 0 0.229268 -0.000000 2.243416 4 1 0 -0.973769 -0.000000 3.153891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.496000 0.000000 3 H 2.545815 0.988695 0.000000 4 H 3.587538 0.962887 1.508728 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.9803010 2.8972573 2.8815344 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.8495805347 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 off. Nuclear repulsion after empirical dispersion term = 63.8475386578 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.39D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004206 -0.000000 -0.010582 Rot= 1.000000 -0.000000 0.000357 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71423578 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018487 -0.000000000 0.003236676 2 8 0.001270014 -0.000000000 -0.007517036 3 1 -0.001224058 0.000000000 0.004370417 4 1 -0.000027469 0.000000000 -0.000090057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517036 RMS 0.002726458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177301 RMS 0.002092344 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 501 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 R4 A1 R1 0.07284 R2 -0.04743 0.08472 R3 0.08839 -0.04359 0.26534 R4 -0.04041 0.03249 0.03142 0.60392 A1 -0.02603 0.01724 0.04328 0.00796 0.15511 A2 -0.02102 0.03535 -0.03602 0.01234 -0.00812 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03228 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01263 0.14992 0.25425 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83547367D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00601639 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.60648 -0.00360 0.00000 0.00000 0.00000 6.60648 R2 4.81089 0.00037 0.00000 0.01320 0.01320 4.82410 R3 1.86836 -0.00418 0.00000 -0.01073 -0.01073 1.85764 R4 1.81959 0.00003 0.00000 0.00002 0.00002 1.81962 A1 1.76722 -0.00016 0.00000 0.00017 0.00017 1.76739 A2 2.81213 0.00021 0.00000 -0.00616 -0.00615 2.80597 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.011249 0.001800 NO RMS Displacement 0.006017 0.001200 NO Predicted change in Energy=-2.416986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016175 -0.000000 -0.294305 2 8 0 -0.012294 -0.000000 3.201579 3 1 0 0.231880 0.000000 2.249369 4 1 0 -0.973768 0.000000 3.149195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.496000 0.000000 3 H 2.552803 0.983019 0.000000 4 H 3.582970 0.962900 1.504418 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.0469526 2.8972789 2.8815282 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.8619183625 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 off. Nuclear repulsion after empirical dispersion term = 63.8598762240 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.36D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004062 -0.000000 -0.001097 Rot= 1.000000 -0.000000 -0.000320 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71426005 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000024396 0.000000000 0.003166424 2 8 0.000024115 0.000000000 -0.003157293 3 1 0.000000302 -0.000000000 -0.000009660 4 1 -0.000000021 -0.000000000 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166424 RMS 0.001290866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152314 RMS 0.000985910 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4279D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07283 R2 -0.04745 0.08478 R3 0.08857 -0.04384 0.26616 R4 -0.04041 0.03249 0.03143 0.60392 A1 -0.02599 0.01720 0.04340 0.00796 0.15512 A2 -0.02110 0.03545 -0.03629 0.01234 -0.00815 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03236 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01262 0.14991 0.25545 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00232. Iteration 1 RMS(Cart)= 0.00015877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.60648 -0.00215 -0.00000 0.00000 0.00000 6.60648 R2 4.82410 -0.00101 -0.00003 -0.00010 -0.00013 4.82397 R3 1.85764 -0.00097 0.00002 0.00000 0.00003 1.85766 R4 1.81962 -0.00000 -0.00000 0.00000 0.00000 1.81962 A1 1.76739 0.00000 -0.00000 0.00003 0.00003 1.76741 A2 2.80597 -0.00045 0.00001 0.00021 0.00023 2.80620 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-5.640131D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.496 -DE/DX = -0.0022 ! ! R2 R(1,3) 2.5528 -DE/DX = -0.001 ! ! R3 R(2,3) 0.983 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2638 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.7704 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00573443 RMS(Int)= 0.00484288 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00484288 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484288 Iteration 1 RMS(Cart)= 0.00182862 RMS(Int)= 0.00154633 Iteration 2 RMS(Cart)= 0.00058369 RMS(Int)= 0.00170615 Iteration 3 RMS(Cart)= 0.00018638 RMS(Int)= 0.00181546 Iteration 4 RMS(Cart)= 0.00005952 RMS(Int)= 0.00185504 Iteration 5 RMS(Cart)= 0.00001901 RMS(Int)= 0.00186812 Iteration 6 RMS(Cart)= 0.00000607 RMS(Int)= 0.00187233 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00187368 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018753 -0.000000 -0.302509 2 8 0 -0.012588 -0.000000 3.205350 3 1 0 0.230046 0.000000 2.247091 4 1 0 -0.974218 0.000000 3.155906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.508000 0.000000 3 H 2.558341 0.988500 0.000000 4 H 3.598142 0.962900 1.508706 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.6460093 2.8773167 2.8617992 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.6545586450 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 off. Nuclear repulsion after empirical dispersion term = 63.6525286763 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.39D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004214 0.000000 -0.010598 Rot= 1.000000 0.000000 0.000356 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71416232 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020195 0.000000000 0.003379520 2 8 0.001278624 0.000000000 -0.007663957 3 1 -0.001231300 -0.000000000 0.004374804 4 1 -0.000027128 -0.000000000 -0.000090367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663957 RMS 0.002775737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226539 RMS 0.002129451 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 501 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 R4 A1 R1 0.07283 R2 -0.04745 0.08478 R3 0.08857 -0.04384 0.26616 R4 -0.04041 0.03249 0.03143 0.60392 A1 -0.02599 0.01720 0.04340 0.00796 0.15512 A2 -0.02110 0.03545 -0.03629 0.01234 -0.00815 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03236 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01262 0.14991 0.25522 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83429493D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00600825 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.62916 -0.00370 0.00000 0.00000 0.00000 6.62916 R2 4.83456 0.00032 0.00000 0.01318 0.01319 4.84775 R3 1.86799 -0.00423 0.00000 -0.01072 -0.01071 1.85728 R4 1.81962 0.00003 0.00000 0.00002 0.00002 1.81964 A1 1.76742 -0.00016 0.00000 0.00017 0.00017 1.76759 A2 2.81092 0.00019 0.00000 -0.00614 -0.00614 2.80478 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002538 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.011240 0.001800 NO RMS Displacement 0.006009 0.001200 NO Predicted change in Energy=-2.416337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016350 0.000000 -0.303147 2 8 0 -0.012791 0.000000 3.204732 3 1 0 0.232650 -0.000000 2.253039 4 1 0 -0.974215 -0.000000 3.151214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.508000 0.000000 3 H 2.565321 0.982832 0.000000 4 H 3.593581 0.962913 1.504407 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.7182461 2.8773366 2.8617918 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.6670299838 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 off. Nuclear repulsion after empirical dispersion term = 63.6649997941 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.37D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004036 0.000000 -0.001097 Rot= 1.000000 0.000000 -0.000317 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71418659 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025762 -0.000000000 0.003310571 2 8 0.000025978 -0.000000000 -0.003301848 3 1 -0.000000072 0.000000000 -0.000009129 4 1 -0.000000143 0.000000000 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310571 RMS 0.001349799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251016 RMS 0.001031020 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4203D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07283 R2 -0.04748 0.08483 R3 0.08874 -0.04407 0.26696 R4 -0.04040 0.03248 0.03144 0.60392 A1 -0.02595 0.01715 0.04352 0.00796 0.15513 A2 -0.02119 0.03554 -0.03656 0.01234 -0.00818 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03243 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01261 0.14991 0.25640 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00222. Iteration 1 RMS(Cart)= 0.00016958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.62916 -0.00225 -0.00000 0.00000 0.00000 6.62916 R2 4.84775 -0.00106 -0.00003 -0.00010 -0.00013 4.84762 R3 1.85728 -0.00102 0.00002 0.00000 0.00002 1.85731 R4 1.81964 -0.00000 -0.00000 0.00000 0.00000 1.81964 A1 1.76759 0.00000 -0.00000 0.00003 0.00003 1.76762 A2 2.80478 -0.00047 0.00001 0.00023 0.00024 2.80502 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-5.509529D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.508 -DE/DX = -0.0023 ! ! R2 R(1,3) 2.5653 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9828 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2753 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.7019 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00574276 RMS(Int)= 0.00484188 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00484188 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484188 Iteration 1 RMS(Cart)= 0.00183051 RMS(Int)= 0.00154538 Iteration 2 RMS(Cart)= 0.00058405 RMS(Int)= 0.00170506 Iteration 3 RMS(Cart)= 0.00018642 RMS(Int)= 0.00181424 Iteration 4 RMS(Cart)= 0.00005951 RMS(Int)= 0.00185375 Iteration 5 RMS(Cart)= 0.00001900 RMS(Int)= 0.00186679 Iteration 6 RMS(Cart)= 0.00000606 RMS(Int)= 0.00187100 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00187235 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018934 0.000000 -0.311359 2 8 0 -0.013077 0.000000 3.208495 3 1 0 0.230797 -0.000000 2.250749 4 1 0 -0.974662 -0.000000 3.157953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.520000 0.000000 3 H 2.570852 0.988308 0.000000 4 H 3.608789 0.962913 1.508692 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.3214117 2.8575776 2.8422624 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.4609240213 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 off. Nuclear repulsion after empirical dispersion term = 63.4589059981 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.40D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004216 -0.000000 -0.010610 Rot= 1.000000 -0.000000 0.000355 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71408566 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021937 -0.000000000 0.003516923 2 8 0.001287117 -0.000000000 -0.007805583 3 1 -0.001238337 0.000000000 0.004379332 4 1 -0.000026843 0.000000000 -0.000090672 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805583 RMS 0.002823620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004274063 RMS 0.002165529 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 501 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 R4 A1 R1 0.07283 R2 -0.04748 0.08483 R3 0.08874 -0.04407 0.26696 R4 -0.04040 0.03248 0.03144 0.60392 A1 -0.02595 0.01715 0.04352 0.00796 0.15513 A2 -0.02119 0.03554 -0.03656 0.01234 -0.00818 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03243 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01261 0.14991 0.25616 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83410066D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00600880 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.65184 -0.00380 0.00000 0.00000 0.00000 6.65184 R2 4.85821 0.00028 0.00000 0.01318 0.01319 4.87139 R3 1.86763 -0.00427 0.00000 -0.01070 -0.01069 1.85694 R4 1.81964 0.00003 0.00000 0.00002 0.00002 1.81966 A1 1.76762 -0.00016 0.00000 0.00018 0.00018 1.76779 A2 2.80976 0.00017 0.00000 -0.00615 -0.00614 2.80361 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.011241 0.001800 NO RMS Displacement 0.006009 0.001200 NO Predicted change in Energy=-2.416177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016537 -0.000000 -0.311994 2 8 0 -0.013284 -0.000000 3.207879 3 1 0 0.233399 0.000000 2.256697 4 1 0 -0.974659 0.000000 3.153256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.520000 0.000000 3 H 2.577830 0.982649 0.000000 4 H 3.604224 0.962925 1.504401 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.3963770 2.8575967 2.8422547 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.4735343648 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 off. Nuclear repulsion after empirical dispersion term = 63.4715161583 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.38D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004018 -0.000000 -0.001093 Rot= 1.000000 -0.000000 -0.000315 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71410993 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027200 0.000000000 0.003448807 2 8 0.000027839 0.000000000 -0.003440701 3 1 -0.000000315 -0.000000000 -0.000008420 4 1 -0.000000324 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448807 RMS 0.001406363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345801 RMS 0.001074329 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4163D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07284 R2 -0.04751 0.08487 R3 0.08894 -0.04429 0.26776 R4 -0.04039 0.03247 0.03145 0.60392 A1 -0.02590 0.01711 0.04363 0.00796 0.15514 A2 -0.02127 0.03563 -0.03683 0.01234 -0.00821 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03251 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01259 0.14990 0.25733 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00207. Iteration 1 RMS(Cart)= 0.00017179 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.65184 -0.00235 -0.00000 0.00000 0.00000 6.65184 R2 4.87139 -0.00110 -0.00003 -0.00011 -0.00013 4.87126 R3 1.85694 -0.00106 0.00002 0.00000 0.00002 1.85696 R4 1.81966 -0.00000 -0.00000 0.00000 0.00000 1.81966 A1 1.76779 0.00000 -0.00000 0.00003 0.00003 1.76782 A2 2.80361 -0.00049 0.00001 0.00023 0.00025 2.80386 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.961475D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.52 -DE/DX = -0.0023 ! ! R2 R(1,3) 2.5778 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9826 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2871 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.6352 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00575101 RMS(Int)= 0.00484088 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00484088 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00484088 Iteration 1 RMS(Cart)= 0.00183237 RMS(Int)= 0.00154443 Iteration 2 RMS(Cart)= 0.00058440 RMS(Int)= 0.00170398 Iteration 3 RMS(Cart)= 0.00018645 RMS(Int)= 0.00181302 Iteration 4 RMS(Cart)= 0.00005950 RMS(Int)= 0.00185246 Iteration 5 RMS(Cart)= 0.00001898 RMS(Int)= 0.00186548 Iteration 6 RMS(Cart)= 0.00000606 RMS(Int)= 0.00186968 Iteration 7 RMS(Cart)= 0.00000193 RMS(Int)= 0.00187102 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019124 -0.000000 -0.320212 2 8 0 -0.013563 -0.000000 3.211637 3 1 0 0.231536 0.000000 2.254398 4 1 0 -0.975104 0.000000 3.160015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.532000 0.000000 3 H 2.583357 0.988119 0.000000 4 H 3.619456 0.962925 1.508682 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.0012438 2.8380390 2.8229229 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.2686752712 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 off. Nuclear repulsion after empirical dispersion term = 63.2666692224 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004210 0.000000 -0.010620 Rot= 1.000000 0.000000 0.000353 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71400593 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023724 0.000000000 0.003648234 2 8 0.001295561 0.000000000 -0.007941356 3 1 -0.001245230 -0.000000000 0.004384079 4 1 -0.000026608 -0.000000000 -0.000090957 ------------------------------------------------------------------- Cartesian Forces: Max 0.007941356 RMS 0.002869865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319752 RMS 0.002200393 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 501 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 R4 A1 R1 0.07284 R2 -0.04751 0.08487 R3 0.08894 -0.04429 0.26776 R4 -0.04039 0.03247 0.03145 0.60392 A1 -0.02590 0.01711 0.04363 0.00796 0.15514 A2 -0.02127 0.03563 -0.03683 0.01234 -0.00821 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03251 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01259 0.14991 0.25709 0.60407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83539792D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00602558 RMS(Int)= 0.00001585 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.67451 -0.00389 0.00000 0.00000 0.00000 6.67451 R2 4.88184 0.00024 0.00000 0.01319 0.01319 4.89503 R3 1.86727 -0.00432 0.00000 -0.01069 -0.01068 1.85659 R4 1.81967 0.00003 0.00000 0.00002 0.00002 1.81969 A1 1.76782 -0.00016 0.00000 0.00018 0.00018 1.76800 A2 2.80861 0.00015 0.00000 -0.00617 -0.00617 2.80244 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.011260 0.001800 NO RMS Displacement 0.006026 0.001200 NO Predicted change in Energy=-2.416749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016723 0.000000 -0.320842 2 8 0 -0.013779 0.000000 3.211026 3 1 0 0.234151 -0.000000 2.260357 4 1 0 -0.975102 -0.000000 3.155297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.532000 0.000000 3 H 2.590340 0.982468 0.000000 4 H 3.614866 0.962937 1.504397 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.0737361 2.8380590 2.8229163 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.2814363369 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 off. Nuclear repulsion after empirical dispersion term = 63.2794301375 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.38D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004015 0.000000 -0.001084 Rot= 1.000000 0.000000 -0.000313 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71403021 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028706 -0.000000000 0.003580337 2 8 0.000029680 -0.000000000 -0.003572985 3 1 -0.000000424 0.000000000 -0.000007613 4 1 -0.000000550 0.000000000 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580337 RMS 0.001460217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436109 RMS 0.001115579 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4189D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07287 R2 -0.04753 0.08488 R3 0.08916 -0.04448 0.26859 R4 -0.04038 0.03246 0.03147 0.60392 A1 -0.02586 0.01707 0.04375 0.00796 0.15515 A2 -0.02137 0.03572 -0.03711 0.01233 -0.00824 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03259 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01258 0.14989 0.25826 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00187. Iteration 1 RMS(Cart)= 0.00016632 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.67451 -0.00244 -0.00000 0.00000 0.00000 6.67451 R2 4.89503 -0.00114 -0.00002 -0.00010 -0.00013 4.89490 R3 1.85659 -0.00110 0.00002 0.00000 0.00002 1.85662 R4 1.81969 -0.00000 -0.00000 0.00000 0.00000 1.81969 A1 1.76800 0.00000 -0.00000 0.00003 0.00003 1.76803 A2 2.80244 -0.00051 0.00001 0.00023 0.00024 2.80268 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.997524D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.532 -DE/DX = -0.0024 ! ! R2 R(1,3) 2.5903 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9825 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2991 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.5682 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00575933 RMS(Int)= 0.00483987 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00483987 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483987 Iteration 1 RMS(Cart)= 0.00183424 RMS(Int)= 0.00154347 Iteration 2 RMS(Cart)= 0.00058476 RMS(Int)= 0.00170289 Iteration 3 RMS(Cart)= 0.00018649 RMS(Int)= 0.00181179 Iteration 4 RMS(Cart)= 0.00005948 RMS(Int)= 0.00185116 Iteration 5 RMS(Cart)= 0.00001897 RMS(Int)= 0.00186415 Iteration 6 RMS(Cart)= 0.00000605 RMS(Int)= 0.00186834 Iteration 7 RMS(Cart)= 0.00000193 RMS(Int)= 0.00186967 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00187010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019309 0.000000 -0.329063 2 8 0 -0.014052 0.000000 3.214780 3 1 0 0.232282 -0.000000 2.258052 4 1 0 -0.975546 -0.000000 3.162069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.544000 0.000000 3 H 2.595867 0.987931 0.000000 4 H 3.630115 0.962938 1.508673 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.6781334 2.8187005 2.8037800 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.0778165012 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 off. Nuclear repulsion after empirical dispersion term = 63.0758224455 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004198 -0.000000 -0.010627 Rot= 1.000000 -0.000000 0.000351 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71392329 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025558 -0.000000000 0.003772582 2 8 0.001304045 -0.000000000 -0.008070404 3 1 -0.001252081 0.000000000 0.004389032 4 1 -0.000026406 0.000000000 -0.000091210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008070404 RMS 0.002914122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004363363 RMS 0.002233782 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 501 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 R4 A1 R1 0.07287 R2 -0.04753 0.08488 R3 0.08916 -0.04448 0.26859 R4 -0.04038 0.03246 0.03147 0.60392 A1 -0.02586 0.01707 0.04375 0.00796 0.15515 A2 -0.02137 0.03572 -0.03711 0.01233 -0.00824 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03259 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01258 0.14990 0.25802 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83837426D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606382 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.69719 -0.00398 0.00000 0.00000 0.00000 6.69719 R2 4.90548 0.00020 0.00000 0.01322 0.01322 4.91870 R3 1.86692 -0.00436 0.00000 -0.01068 -0.01067 1.85625 R4 1.81969 0.00003 0.00000 0.00002 0.00002 1.81971 A1 1.76803 -0.00016 0.00000 0.00018 0.00018 1.76821 A2 2.80745 0.00013 0.00000 -0.00624 -0.00624 2.80122 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.011303 0.001800 NO RMS Displacement 0.006064 0.001200 NO Predicted change in Energy=-2.418140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016893 -0.000000 -0.329683 2 8 0 -0.014281 -0.000000 3.214180 3 1 0 0.234930 0.000000 2.264034 4 1 0 -0.975549 0.000000 3.157307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.544000 0.000000 3 H 2.602865 0.982285 0.000000 4 H 3.625471 0.962949 1.504392 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.7414020 2.8187234 2.8037765 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 63.0907439598 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 off. Nuclear repulsion after empirical dispersion term = 63.0887497793 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.39D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004033 -0.000000 -0.001066 Rot= 1.000000 -0.000000 -0.000313 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71394759 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000030269 0.000000000 0.003704238 2 8 0.000031479 0.000000000 -0.003697692 3 1 -0.000000413 -0.000000000 -0.000006797 4 1 -0.000000797 -0.000000000 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704238 RMS 0.001510967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521293 RMS 0.001154470 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4303D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07291 R2 -0.04755 0.08487 R3 0.08941 -0.04465 0.26945 R4 -0.04037 0.03245 0.03151 0.60392 A1 -0.02580 0.01702 0.04388 0.00796 0.15516 A2 -0.02149 0.03581 -0.03743 0.01233 -0.00827 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03269 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01256 0.14988 0.25921 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.00015507 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.69719 -0.00252 -0.00000 0.00000 0.00000 6.69719 R2 4.91870 -0.00118 -0.00002 -0.00010 -0.00012 4.91858 R3 1.85625 -0.00114 0.00002 0.00000 0.00002 1.85627 R4 1.81971 0.00000 -0.00000 0.00000 0.00000 1.81971 A1 1.76821 0.00000 -0.00000 0.00003 0.00003 1.76824 A2 2.80122 -0.00053 0.00001 0.00021 0.00022 2.80144 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-8.503382D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.544 -DE/DX = -0.0025 ! ! R2 R(1,3) 2.6029 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9823 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3109 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.498 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00576788 RMS(Int)= 0.00483882 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00483882 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483882 Iteration 1 RMS(Cart)= 0.00183615 RMS(Int)= 0.00154246 Iteration 2 RMS(Cart)= 0.00058511 RMS(Int)= 0.00170174 Iteration 3 RMS(Cart)= 0.00018652 RMS(Int)= 0.00181050 Iteration 4 RMS(Cart)= 0.00005947 RMS(Int)= 0.00184980 Iteration 5 RMS(Cart)= 0.00001896 RMS(Int)= 0.00186276 Iteration 6 RMS(Cart)= 0.00000605 RMS(Int)= 0.00186694 Iteration 7 RMS(Cart)= 0.00000193 RMS(Int)= 0.00186827 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00186870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019475 -0.000000 -0.337907 2 8 0 -0.014549 -0.000000 3.217930 3 1 0 0.233060 0.000000 2.261727 4 1 0 -0.975993 0.000000 3.164088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.556000 0.000000 3 H 2.608393 0.987742 0.000000 4 H 3.640731 0.962950 1.508663 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.3436634 2.7995618 2.7848335 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.8883544459 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 off. Nuclear repulsion after empirical dispersion term = 62.8863723912 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.42D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004182 0.000000 -0.010632 Rot= 1.000000 0.000000 0.000349 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71383793 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027430 0.000000000 0.003889035 2 8 0.001312660 0.000000000 -0.008191708 3 1 -0.001259019 -0.000000000 0.004394090 4 1 -0.000026212 -0.000000000 -0.000091418 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191708 RMS 0.002955993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404589 RMS 0.002265394 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 501 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 R4 A1 R1 0.07291 R2 -0.04755 0.08487 R3 0.08941 -0.04465 0.26945 R4 -0.04037 0.03245 0.03151 0.60392 A1 -0.02580 0.01702 0.04388 0.00796 0.15516 A2 -0.02149 0.03581 -0.03743 0.01233 -0.00827 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03269 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01256 0.14988 0.25897 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.84288779D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00612588 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.71987 -0.00406 0.00000 0.00000 0.00000 6.71987 R2 4.92915 0.00017 0.00000 0.01327 0.01328 4.94242 R3 1.86656 -0.00440 0.00000 -0.01067 -0.01066 1.85590 R4 1.81971 0.00003 0.00000 0.00002 0.00002 1.81973 A1 1.76824 -0.00016 0.00000 0.00017 0.00017 1.76841 A2 2.80623 0.00012 0.00000 -0.00635 -0.00634 2.79989 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.011372 0.001800 NO RMS Displacement 0.006126 0.001200 NO Predicted change in Energy=-2.420275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017030 0.000000 -0.338511 2 8 0 -0.014795 0.000000 3.217346 3 1 0 0.235761 -0.000000 2.267745 4 1 0 -0.976003 -0.000000 3.159259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.556000 0.000000 3 H 2.615418 0.982100 0.000000 4 H 3.636002 0.962961 1.504383 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.3903765 2.7995900 2.7848350 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.9014652302 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 off. Nuclear repulsion after empirical dispersion term = 62.8994830695 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.40D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004073 0.000000 -0.001039 Rot= 1.000000 0.000000 -0.000314 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71386226 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000031869 -0.000000000 0.003819622 2 8 0.000033218 -0.000000000 -0.003813852 3 1 -0.000000311 0.000000000 -0.000006056 4 1 -0.000001038 0.000000000 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819622 RMS 0.001558235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600731 RMS 0.001190715 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4513D-02 Trust test= 1.01D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07298 R2 -0.04755 0.08483 R3 0.08968 -0.04480 0.27038 R4 -0.04034 0.03242 0.03155 0.60392 A1 -0.02575 0.01697 0.04402 0.00797 0.15518 A2 -0.02162 0.03591 -0.03779 0.01232 -0.00831 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03279 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01254 0.14986 0.26021 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.00014050 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.71987 -0.00260 -0.00000 0.00000 0.00000 6.71987 R2 4.94242 -0.00121 -0.00002 -0.00009 -0.00011 4.94232 R3 1.85590 -0.00118 0.00002 0.00000 0.00002 1.85592 R4 1.81973 0.00000 -0.00000 0.00000 0.00000 1.81973 A1 1.76841 0.00000 -0.00000 0.00003 0.00003 1.76844 A2 2.79989 -0.00055 0.00001 0.00019 0.00020 2.80009 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.031657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.556 -DE/DX = -0.0026 ! ! R2 R(1,3) 2.6154 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9821 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3226 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.4218 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00577685 RMS(Int)= 0.00483771 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00483770 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483770 Iteration 1 RMS(Cart)= 0.00183813 RMS(Int)= 0.00154139 Iteration 2 RMS(Cart)= 0.00058547 RMS(Int)= 0.00170053 Iteration 3 RMS(Cart)= 0.00018655 RMS(Int)= 0.00180913 Iteration 4 RMS(Cart)= 0.00005945 RMS(Int)= 0.00184836 Iteration 5 RMS(Cart)= 0.00001895 RMS(Int)= 0.00186128 Iteration 6 RMS(Cart)= 0.00000604 RMS(Int)= 0.00186545 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00186678 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00186720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019607 0.000000 -0.346738 2 8 0 -0.015060 0.000000 3.221093 3 1 0 0.233893 -0.000000 2.265437 4 1 0 -0.976447 -0.000000 3.166046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.568000 0.000000 3 H 2.620949 0.987551 0.000000 4 H 3.651270 0.962962 1.508648 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.9895013 2.7806228 2.7660829 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.7002954673 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 off. Nuclear repulsion after empirical dispersion term = 62.6983254115 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.43D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004164 -0.000000 -0.010637 Rot= 1.000000 -0.000000 0.000346 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71375005 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029323 -0.000000000 0.003996772 2 8 0.001321497 -0.000000000 -0.008304278 3 1 -0.001266177 0.000000000 0.004399079 4 1 -0.000025997 0.000000000 -0.000091574 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304278 RMS 0.002995088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004443108 RMS 0.002294939 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 501 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 R4 A1 R1 0.07298 R2 -0.04755 0.08483 R3 0.08968 -0.04480 0.27038 R4 -0.04034 0.03242 0.03155 0.60392 A1 -0.02575 0.01697 0.04402 0.00797 0.15518 A2 -0.02162 0.03591 -0.03779 0.01232 -0.00831 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03279 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01254 0.14987 0.25997 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.84850022D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00621116 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74254 -0.00413 0.00000 0.00000 0.00000 6.74254 R2 4.95288 0.00013 0.00000 0.01334 0.01335 4.96623 R3 1.86620 -0.00444 0.00000 -0.01066 -0.01066 1.85554 R4 1.81973 0.00003 0.00000 0.00002 0.00002 1.81976 A1 1.76844 -0.00016 0.00000 0.00017 0.00017 1.76861 A2 2.80490 0.00010 0.00000 -0.00649 -0.00649 2.79841 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.011466 0.001800 NO RMS Displacement 0.006212 0.001200 NO Predicted change in Energy=-2.422931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017121 -0.000000 -0.347322 2 8 0 -0.015327 -0.000000 3.220530 3 1 0 0.236666 0.000000 2.271505 4 1 0 -0.976467 0.000000 3.161125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.568000 0.000000 3 H 2.628013 0.981911 0.000000 4 H 3.646426 0.962973 1.504366 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.0127404 2.7806583 2.7660913 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.7136050550 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 off. Nuclear repulsion after empirical dispersion term = 62.7116349052 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004135 -0.000000 -0.001004 Rot= 1.000000 -0.000000 -0.000316 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71377441 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033484 0.000000000 0.003925796 2 8 0.000034885 0.000000000 -0.003920695 3 1 -0.000000158 -0.000000000 -0.000005462 4 1 -0.000001243 -0.000000000 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925796 RMS 0.001601720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673938 RMS 0.001224088 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.4817D-02 Trust test= 1.01D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07305 R2 -0.04755 0.08476 R3 0.08999 -0.04494 0.27137 R4 -0.04031 0.03239 0.03162 0.60392 A1 -0.02569 0.01692 0.04418 0.00797 0.15519 A2 -0.02177 0.03602 -0.03819 0.01231 -0.00835 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03292 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01252 0.14984 0.26126 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00126. Iteration 1 RMS(Cart)= 0.00012533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74254 -0.00267 -0.00000 0.00000 0.00000 6.74254 R2 4.96623 -0.00125 -0.00002 -0.00008 -0.00009 4.96613 R3 1.85554 -0.00121 0.00001 0.00000 0.00001 1.85556 R4 1.81976 0.00000 -0.00000 0.00000 0.00000 1.81976 A1 1.76861 0.00000 -0.00000 0.00003 0.00003 1.76863 A2 2.79841 -0.00057 0.00001 0.00017 0.00018 2.79859 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.228036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.568 -DE/DX = -0.0027 ! ! R2 R(1,3) 2.628 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9819 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3338 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.3373 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00578636 RMS(Int)= 0.00483649 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00483649 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483649 Iteration 1 RMS(Cart)= 0.00184022 RMS(Int)= 0.00154023 Iteration 2 RMS(Cart)= 0.00058584 RMS(Int)= 0.00169920 Iteration 3 RMS(Cart)= 0.00018657 RMS(Int)= 0.00180764 Iteration 4 RMS(Cart)= 0.00005943 RMS(Int)= 0.00184678 Iteration 5 RMS(Cart)= 0.00001893 RMS(Int)= 0.00185968 Iteration 6 RMS(Cart)= 0.00000603 RMS(Int)= 0.00186383 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00186515 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00186558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019693 -0.000000 -0.355551 2 8 0 -0.015588 -0.000000 3.224274 3 1 0 0.234800 0.000000 2.269196 4 1 0 -0.976912 0.000000 3.167919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.580000 0.000000 3 H 2.633547 0.987355 0.000000 4 H 3.661703 0.962974 1.508625 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.6084624 2.7618828 2.7475274 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.5136427763 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 off. Nuclear repulsion after empirical dispersion term = 62.5116847086 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.44D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004146 0.000000 -0.010641 Rot= 1.000000 0.000000 0.000344 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71365987 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000031216 0.000000000 0.004095217 2 8 0.001330628 0.000000000 -0.008407324 3 1 -0.001273681 -0.000000000 0.004403779 4 1 -0.000025732 -0.000000000 -0.000091672 ------------------------------------------------------------------- Cartesian Forces: Max 0.008407324 RMS 0.003031090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004478641 RMS 0.002322178 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 501 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 R4 A1 R1 0.07305 R2 -0.04755 0.08476 R3 0.08999 -0.04494 0.27137 R4 -0.04031 0.03239 0.03162 0.60392 A1 -0.02569 0.01692 0.04418 0.00797 0.15519 A2 -0.02177 0.03602 -0.03819 0.01231 -0.00835 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03292 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01252 0.14985 0.26101 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.85454191D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00631615 RMS(Int)= 0.00001783 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.76522 -0.00420 0.00000 0.00000 0.00000 6.76522 R2 4.97668 0.00010 0.00000 0.01343 0.01344 4.99012 R3 1.86583 -0.00448 0.00000 -0.01066 -0.01065 1.85518 R4 1.81976 0.00003 0.00000 0.00002 0.00002 1.81978 A1 1.76864 -0.00016 0.00000 0.00016 0.00016 1.76880 A2 2.80343 0.00009 0.00000 -0.00667 -0.00666 2.79676 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002575 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.006316 0.001200 NO Predicted change in Energy=-2.425775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017155 0.000000 -0.356111 2 8 0 -0.015882 0.000000 3.223736 3 1 0 0.237663 -0.000000 2.275325 4 1 0 -0.976943 -0.000000 3.162888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.580000 0.000000 3 H 2.640659 0.981717 0.000000 4 H 3.656718 0.962986 1.504340 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 527.6026391 2.7619273 2.7475442 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.5271627341 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 off. Nuclear repulsion after empirical dispersion term = 62.5252045796 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.41D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004214 0.000000 -0.000962 Rot= 1.000000 0.000000 -0.000320 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71368426 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035091 -0.000000000 0.004022378 2 8 0.000036473 -0.000000000 -0.004017786 3 1 0.000000002 0.000000000 -0.000005062 4 1 -0.000001383 0.000000000 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004022378 RMS 0.001641258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740644 RMS 0.001254464 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 5.0454D-01 5.5200D-02 Trust test= 1.01D+00 RLast= 1.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07313 R2 -0.04754 0.08467 R3 0.09032 -0.04505 0.27245 R4 -0.04027 0.03236 0.03170 0.60392 A1 -0.02562 0.01687 0.04435 0.00797 0.15520 A2 -0.02193 0.03614 -0.03863 0.01229 -0.00840 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03306 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01249 0.14982 0.26238 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.00011225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.76522 -0.00274 -0.00000 0.00000 0.00000 6.76522 R2 4.99012 -0.00128 -0.00001 -0.00007 -0.00008 4.99004 R3 1.85518 -0.00124 0.00001 0.00000 0.00001 1.85519 R4 1.81978 0.00000 -0.00000 0.00000 0.00000 1.81978 A1 1.76880 0.00000 -0.00000 0.00003 0.00003 1.76882 A2 2.79676 -0.00059 0.00001 0.00015 0.00016 2.79692 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.426468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.58 -DE/DX = -0.0027 ! ! R2 R(1,3) 2.6407 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9817 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3445 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.2427 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00579654 RMS(Int)= 0.00483517 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00483517 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483517 Iteration 1 RMS(Cart)= 0.00184241 RMS(Int)= 0.00153896 Iteration 2 RMS(Cart)= 0.00058622 RMS(Int)= 0.00169776 Iteration 3 RMS(Cart)= 0.00018659 RMS(Int)= 0.00180601 Iteration 4 RMS(Cart)= 0.00005940 RMS(Int)= 0.00184507 Iteration 5 RMS(Cart)= 0.00001891 RMS(Int)= 0.00185792 Iteration 6 RMS(Cart)= 0.00000602 RMS(Int)= 0.00186206 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00186338 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00186380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019723 0.000000 -0.364344 2 8 0 -0.016138 0.000000 3.227477 3 1 0 0.235796 -0.000000 2.273013 4 1 0 -0.977389 -0.000000 3.169692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.592000 0.000000 3 H 2.646193 0.987153 0.000000 4 H 3.672008 0.962987 1.508593 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.1954196 2.7433404 2.7291657 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.3283941003 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 off. Nuclear repulsion after empirical dispersion term = 62.3264480042 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.44D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004131 0.000000 -0.010647 Rot= 1.000000 0.000000 0.000342 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71356762 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033084 -0.000000000 0.004184148 2 8 0.001340103 -0.000000000 -0.008500389 3 1 -0.001281628 0.000000000 0.004407956 4 1 -0.000025391 0.000000000 -0.000091714 ------------------------------------------------------------------- Cartesian Forces: Max 0.008500389 RMS 0.003063799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511001 RMS 0.002346960 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 501 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 R4 A1 R1 0.07313 R2 -0.04754 0.08467 R3 0.09032 -0.04505 0.27245 R4 -0.04027 0.03236 0.03170 0.60392 A1 -0.02562 0.01687 0.04435 0.00797 0.15520 A2 -0.02193 0.03614 -0.03863 0.01229 -0.00840 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03306 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01249 0.14982 0.26213 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86020344D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00643488 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.78790 -0.00426 0.00000 0.00000 0.00000 6.78790 R2 5.00058 0.00008 0.00000 0.01353 0.01354 5.01412 R3 1.86545 -0.00451 0.00000 -0.01066 -0.01065 1.85480 R4 1.81978 0.00003 0.00000 0.00002 0.00002 1.81980 A1 1.76882 -0.00016 0.00000 0.00015 0.00015 1.76897 A2 2.80178 0.00007 0.00000 -0.00687 -0.00686 2.79492 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.011713 0.001800 NO RMS Displacement 0.006435 0.001200 NO Predicted change in Energy=-2.428407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017127 -0.000000 -0.364876 2 8 0 -0.016461 -0.000000 3.226967 3 1 0 0.238760 0.000000 2.279211 4 1 0 -0.977434 0.000000 3.164536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.592000 0.000000 3 H 2.653360 0.981518 0.000000 4 H 3.666866 0.962999 1.504303 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 527.1570182 2.7433949 2.7291918 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.3421301678 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 off. Nuclear repulsion after empirical dispersion term = 62.3401839891 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.42D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004305 -0.000000 -0.000915 Rot= 1.000000 -0.000000 -0.000323 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71359203 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036670 0.000000000 0.004109381 2 8 0.000037985 0.000000000 -0.004105109 3 1 0.000000123 -0.000000000 -0.000004876 4 1 -0.000001438 -0.000000000 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109381 RMS 0.001676846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800852 RMS 0.001281843 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 5.0454D-01 5.5638D-02 Trust test= 1.01D+00 RLast= 1.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07320 R2 -0.04751 0.08456 R3 0.09065 -0.04517 0.27360 R4 -0.04023 0.03231 0.03179 0.60392 A1 -0.02554 0.01681 0.04453 0.00797 0.15522 A2 -0.02212 0.03627 -0.03912 0.01228 -0.00845 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03321 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01246 0.14979 0.26358 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00101. Iteration 1 RMS(Cart)= 0.00010375 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.78790 -0.00280 -0.00000 0.00000 0.00000 6.78790 R2 5.01412 -0.00130 -0.00001 -0.00006 -0.00008 5.01405 R3 1.85480 -0.00126 0.00001 0.00000 0.00001 1.85481 R4 1.81980 0.00000 -0.00000 0.00000 0.00000 1.81981 A1 1.76897 0.00000 -0.00000 0.00003 0.00003 1.76900 A2 2.79492 -0.00061 0.00001 0.00014 0.00014 2.79506 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.615277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.592 -DE/DX = -0.0028 ! ! R2 R(1,3) 2.6534 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9815 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3546 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.1369 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00580742 RMS(Int)= 0.00483372 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00483372 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483372 Iteration 1 RMS(Cart)= 0.00184474 RMS(Int)= 0.00153757 Iteration 2 RMS(Cart)= 0.00058660 RMS(Int)= 0.00169618 Iteration 3 RMS(Cart)= 0.00018660 RMS(Int)= 0.00180423 Iteration 4 RMS(Cart)= 0.00005937 RMS(Int)= 0.00184319 Iteration 5 RMS(Cart)= 0.00001889 RMS(Int)= 0.00185601 Iteration 6 RMS(Cart)= 0.00000601 RMS(Int)= 0.00186013 Iteration 7 RMS(Cart)= 0.00000191 RMS(Int)= 0.00186144 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00186186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019695 -0.000000 -0.373113 2 8 0 -0.016711 -0.000000 3.230702 3 1 0 0.236889 0.000000 2.276894 4 1 0 -0.977880 0.000000 3.171355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.604000 0.000000 3 H 2.658893 0.986946 0.000000 4 H 3.682175 0.963000 1.508550 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 527.7479872 2.7249937 2.7109957 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.1445400101 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 off. Nuclear repulsion after empirical dispersion term = 62.1426058660 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.45D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004120 -0.000000 -0.010655 Rot= 1.000000 -0.000000 0.000340 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71347350 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000034904 0.000000000 0.004263749 2 8 0.001349937 0.000000000 -0.008583441 3 1 -0.001290082 -0.000000000 0.004411397 4 1 -0.000024951 -0.000000000 -0.000091705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008583441 RMS 0.003093169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540131 RMS 0.002369251 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 501 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 R4 A1 R1 0.07320 R2 -0.04751 0.08456 R3 0.09065 -0.04517 0.27360 R4 -0.04023 0.03231 0.03179 0.60392 A1 -0.02554 0.01681 0.04453 0.00797 0.15522 A2 -0.02212 0.03627 -0.03912 0.01228 -0.00845 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03321 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01246 0.14979 0.26333 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86464686D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00655947 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.81057 -0.00432 0.00000 0.00000 0.00000 6.81057 R2 5.02458 0.00005 0.00000 0.01364 0.01365 5.03823 R3 1.86506 -0.00454 0.00000 -0.01065 -0.01064 1.85441 R4 1.81981 0.00003 0.00000 0.00002 0.00002 1.81983 A1 1.76900 -0.00016 0.00000 0.00014 0.00014 1.76914 A2 2.79995 0.00006 0.00000 -0.00708 -0.00707 2.79288 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.011849 0.001800 NO RMS Displacement 0.006560 0.001200 NO Predicted change in Energy=-2.430417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017038 0.000000 -0.373617 2 8 0 -0.017065 0.000000 3.230221 3 1 0 0.239958 -0.000000 2.283164 4 1 0 -0.977937 -0.000000 3.166070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.604000 0.000000 3 H 2.666117 0.981314 0.000000 4 H 3.676868 0.963012 1.504258 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 526.6760705 2.7250584 2.7110313 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 62.1584908910 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 off. Nuclear repulsion after empirical dispersion term = 62.1565566682 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.43D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004399 0.000000 -0.000866 Rot= 1.000000 0.000000 -0.000327 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71349794 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038201 -0.000000000 0.004187236 2 8 0.000039430 -0.000000000 -0.004183090 3 1 0.000000160 0.000000000 -0.000004897 4 1 -0.000001389 0.000000000 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187236 RMS 0.001708660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854856 RMS 0.001306358 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6100D-02 Trust test= 1.01D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07325 R2 -0.04747 0.08443 R3 0.09099 -0.04528 0.27482 R4 -0.04018 0.03227 0.03190 0.60391 A1 -0.02547 0.01675 0.04472 0.00798 0.15524 A2 -0.02230 0.03641 -0.03963 0.01226 -0.00850 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03337 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01242 0.14976 0.26485 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.00010180 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.81057 -0.00285 -0.00000 0.00000 0.00000 6.81057 R2 5.03823 -0.00133 -0.00001 -0.00006 -0.00008 5.03816 R3 1.85441 -0.00128 0.00001 0.00000 0.00001 1.85443 R4 1.81983 0.00000 -0.00000 0.00000 0.00000 1.81983 A1 1.76914 0.00000 -0.00000 0.00003 0.00003 1.76916 A2 2.79288 -0.00062 0.00001 0.00013 0.00014 2.79301 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.781539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.604 -DE/DX = -0.0029 ! ! R2 R(1,3) 2.6661 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9813 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3642 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.02 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00581902 RMS(Int)= 0.00483215 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00483215 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483215 Iteration 1 RMS(Cart)= 0.00184719 RMS(Int)= 0.00153606 Iteration 2 RMS(Cart)= 0.00058700 RMS(Int)= 0.00169446 Iteration 3 RMS(Cart)= 0.00018661 RMS(Int)= 0.00180230 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00184115 Iteration 5 RMS(Cart)= 0.00001886 RMS(Int)= 0.00185392 Iteration 6 RMS(Cart)= 0.00000600 RMS(Int)= 0.00185803 Iteration 7 RMS(Cart)= 0.00000191 RMS(Int)= 0.00185934 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00185975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019608 -0.000000 -0.381861 2 8 0 -0.017307 0.000000 3.233951 3 1 0 0.238076 -0.000000 2.280838 4 1 0 -0.978384 0.000000 3.172910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.616000 0.000000 3 H 2.671646 0.986734 0.000000 4 H 3.692206 0.963013 1.508498 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 527.2668928 2.7068396 2.6930144 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.9620631295 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 off. Nuclear repulsion after empirical dispersion term = 61.9601409179 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004116 -0.000000 -0.010666 Rot= 1.000000 -0.000000 0.000338 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71337772 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036654 -0.000000000 0.004334610 2 8 0.001360113 0.000000000 -0.008656900 3 1 -0.001299059 0.000000000 0.004413944 4 1 -0.000024400 0.000000000 -0.000091654 ------------------------------------------------------------------- Cartesian Forces: Max 0.008656900 RMS 0.003119314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004566118 RMS 0.002389136 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 501 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 R4 A1 R1 0.07325 R2 -0.04747 0.08443 R3 0.09099 -0.04528 0.27482 R4 -0.04018 0.03227 0.03190 0.60391 A1 -0.02547 0.01675 0.04472 0.00798 0.15524 A2 -0.02230 0.03641 -0.03963 0.01226 -0.00850 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03337 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01242 0.14976 0.26460 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86712490D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00668100 RMS(Int)= 0.00002037 Iteration 2 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.83325 -0.00437 0.00000 0.00000 -0.00000 6.83325 R2 5.04868 0.00003 0.00000 0.01375 0.01376 5.06244 R3 1.86466 -0.00457 0.00000 -0.01065 -0.01064 1.85402 R4 1.81983 0.00003 0.00000 0.00002 0.00002 1.81985 A1 1.76917 -0.00016 0.00000 0.00013 0.00013 1.76930 A2 2.79793 0.00005 0.00000 -0.00728 -0.00727 2.79066 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.011982 0.001800 NO RMS Displacement 0.006681 0.001200 NO Predicted change in Energy=-2.431444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016892 -0.000000 -0.382337 2 8 0 -0.017692 -0.000000 3.233498 3 1 0 0.241245 0.000000 2.287178 4 1 0 -0.978453 0.000000 3.167499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.616000 0.000000 3 H 2.678926 0.981106 0.000000 4 H 3.686739 0.963025 1.504204 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 526.1632986 2.7069139 2.6930591 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.9762201869 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 off. Nuclear repulsion after empirical dispersion term = 61.9742979030 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.43D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004490 -0.000000 -0.000818 Rot= 1.000000 -0.000000 -0.000331 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71340217 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039667 0.000000000 0.004256760 2 8 0.000040818 0.000000000 -0.004252569 3 1 0.000000079 -0.000000000 -0.000005088 4 1 -0.000001229 -0.000000000 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256760 RMS 0.001737038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903211 RMS 0.001328266 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6549D-02 Trust test= 1.01D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07329 R2 -0.04742 0.08431 R3 0.09131 -0.04541 0.27609 R4 -0.04013 0.03222 0.03200 0.60391 A1 -0.02539 0.01669 0.04492 0.00798 0.15525 A2 -0.02250 0.03655 -0.04018 0.01224 -0.00856 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03354 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01239 0.14973 0.26619 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00099. Iteration 1 RMS(Cart)= 0.00010770 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.83325 -0.00290 0.00000 0.00000 0.00000 6.83325 R2 5.06244 -0.00135 -0.00001 -0.00007 -0.00008 5.06236 R3 1.85402 -0.00130 0.00001 -0.00000 0.00001 1.85403 R4 1.81985 0.00000 -0.00000 0.00000 0.00000 1.81986 A1 1.76930 0.00000 -0.00000 0.00003 0.00003 1.76932 A2 2.79066 -0.00064 0.00001 0.00014 0.00015 2.79081 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.908634D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.616 -DE/DX = -0.0029 ! ! R2 R(1,3) 2.6789 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9811 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3733 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.893 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00583125 RMS(Int)= 0.00483046 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00483046 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00483046 Iteration 1 RMS(Cart)= 0.00184975 RMS(Int)= 0.00153445 Iteration 2 RMS(Cart)= 0.00058740 RMS(Int)= 0.00169262 Iteration 3 RMS(Cart)= 0.00018661 RMS(Int)= 0.00180023 Iteration 4 RMS(Cart)= 0.00005929 RMS(Int)= 0.00183897 Iteration 5 RMS(Cart)= 0.00001884 RMS(Int)= 0.00185170 Iteration 6 RMS(Cart)= 0.00000599 RMS(Int)= 0.00185578 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00185708 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00185750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019470 -0.000000 -0.390588 2 8 0 -0.017925 -0.000000 3.237219 3 1 0 0.239347 0.000000 2.284838 4 1 0 -0.978898 0.000000 3.174370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.628000 0.000000 3 H 2.684446 0.986518 0.000000 4 H 3.702116 0.963026 1.508439 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 526.7559847 2.6888742 2.6752183 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.7809383480 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 off. Nuclear repulsion after empirical dispersion term = 61.7790280525 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004119 0.000000 -0.010679 Rot= 1.000000 0.000000 0.000337 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71328046 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038317 0.000000000 0.004397672 2 8 0.001370575 0.000000000 -0.008721614 3 1 -0.001308526 -0.000000000 0.004415519 4 1 -0.000023732 -0.000000000 -0.000091577 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721614 RMS 0.003142504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004589197 RMS 0.002406816 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 501 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 R4 A1 R1 0.07329 R2 -0.04742 0.08431 R3 0.09131 -0.04541 0.27609 R4 -0.04013 0.03222 0.03200 0.60391 A1 -0.02539 0.01669 0.04492 0.00798 0.15525 A2 -0.02250 0.03655 -0.04018 0.01224 -0.00856 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03354 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01238 0.14973 0.26593 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86708685D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00679061 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85593 -0.00441 0.00000 0.00000 -0.00000 6.85593 R2 5.07287 0.00001 0.00000 0.01384 0.01385 5.08672 R3 1.86425 -0.00459 0.00000 -0.01064 -0.01062 1.85362 R4 1.81986 0.00003 0.00000 0.00002 0.00002 1.81988 A1 1.76933 -0.00016 0.00000 0.00013 0.00013 1.76945 A2 2.79576 0.00004 0.00000 -0.00746 -0.00745 2.78830 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.012101 0.001800 NO RMS Displacement 0.006790 0.001200 NO Predicted change in Energy=-2.431227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016702 0.000000 -0.391039 2 8 0 -0.018338 0.000000 3.236791 3 1 0 0.242606 -0.000000 2.291242 4 1 0 -0.978977 -0.000000 3.168844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.628000 0.000000 3 H 2.691777 0.980896 0.000000 4 H 3.696504 0.963039 1.504145 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 525.6251895 2.6889568 2.6752708 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.7952862167 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 off. Nuclear repulsion after empirical dispersion term = 61.7933758601 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.44D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004569 0.000000 -0.000775 Rot= 1.000000 0.000000 -0.000334 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71330490 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041055 -0.000000000 0.004319068 2 8 0.000042163 -0.000000000 -0.004314702 3 1 -0.000000144 0.000000000 -0.000005397 4 1 -0.000000965 0.000000000 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319068 RMS 0.001762444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002946680 RMS 0.001347919 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6950D-02 Trust test= 1.01D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07330 R2 -0.04737 0.08419 R3 0.09162 -0.04554 0.27738 R4 -0.04008 0.03217 0.03211 0.60391 A1 -0.02532 0.01662 0.04512 0.00799 0.15527 A2 -0.02269 0.03670 -0.04073 0.01222 -0.00862 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03372 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01235 0.14969 0.26757 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00105. Iteration 1 RMS(Cart)= 0.00012184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85593 -0.00295 0.00000 0.00000 0.00000 6.85593 R2 5.08672 -0.00137 -0.00001 -0.00008 -0.00009 5.08663 R3 1.85362 -0.00132 0.00001 0.00000 0.00001 1.85364 R4 1.81988 0.00000 -0.00000 0.00000 0.00000 1.81988 A1 1.76945 0.00000 -0.00000 0.00003 0.00003 1.76948 A2 2.78830 -0.00065 0.00001 0.00016 0.00017 2.78847 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.976548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.628 -DE/DX = -0.0029 ! ! R2 R(1,3) 2.6918 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9809 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3821 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.7579 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00584399 RMS(Int)= 0.00482868 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00482868 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00482868 Iteration 1 RMS(Cart)= 0.00185239 RMS(Int)= 0.00153274 Iteration 2 RMS(Cart)= 0.00058780 RMS(Int)= 0.00169069 Iteration 3 RMS(Cart)= 0.00018660 RMS(Int)= 0.00179804 Iteration 4 RMS(Cart)= 0.00005924 RMS(Int)= 0.00183667 Iteration 5 RMS(Cart)= 0.00001881 RMS(Int)= 0.00184934 Iteration 6 RMS(Cart)= 0.00000597 RMS(Int)= 0.00185341 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00185471 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00185512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019290 -0.000000 -0.399300 2 8 0 -0.018560 0.000000 3.240502 3 1 0 0.240684 -0.000000 2.288883 4 1 0 -0.979421 -0.000000 3.175753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.640000 0.000000 3 H 2.697285 0.986299 0.000000 4 H 3.711931 0.963040 1.508374 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 526.2218480 2.6710932 2.6576032 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.6011340604 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 off. Nuclear repulsion after empirical dispersion term = 61.5992356699 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.47D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004129 -0.000000 -0.010696 Rot= 1.000000 -0.000000 0.000336 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71318187 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039878 -0.000000000 0.004454126 2 8 0.001381239 -0.000000000 -0.008778762 3 1 -0.001318404 0.000000000 0.004416130 4 1 -0.000022958 0.000000000 -0.000091493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008778762 RMS 0.003163129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609717 RMS 0.002422581 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 501 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 R4 A1 R1 0.07330 R2 -0.04737 0.08419 R3 0.09162 -0.04554 0.27738 R4 -0.04008 0.03217 0.03211 0.60391 A1 -0.02532 0.01662 0.04512 0.00799 0.15527 A2 -0.02269 0.03670 -0.04073 0.01222 -0.00862 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03372 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01235 0.14970 0.26731 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86425547D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688056 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.87860 -0.00445 0.00000 0.00000 -0.00000 6.87860 R2 5.09713 -0.00000 0.00000 0.01392 0.01393 5.11106 R3 1.86384 -0.00461 0.00000 -0.01062 -0.01061 1.85323 R4 1.81988 0.00003 0.00000 0.00002 0.00002 1.81991 A1 1.76948 -0.00016 0.00000 0.00012 0.00012 1.76960 A2 2.79345 0.00003 0.00000 -0.00761 -0.00760 2.78585 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.012199 0.001800 NO RMS Displacement 0.006880 0.001200 NO Predicted change in Energy=-2.429642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016482 -0.000000 -0.399730 2 8 0 -0.018998 -0.000000 3.240096 3 1 0 0.244015 0.000000 2.295339 4 1 0 -0.979506 0.000000 3.170133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.640000 0.000000 3 H 2.704657 0.980685 0.000000 4 H 3.706199 0.963053 1.504084 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 525.0704984 2.6711820 2.6576617 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.6156521325 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 off. Nuclear repulsion after empirical dispersion term = 61.6137536988 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.45D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004630 -0.000000 -0.000739 Rot= 1.000000 -0.000000 -0.000336 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71320630 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042352 0.000000000 0.004375454 2 8 0.000043475 0.000000000 -0.004370835 3 1 -0.000000510 -0.000000000 -0.000005758 4 1 -0.000000613 -0.000000000 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375454 RMS 0.001785416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986146 RMS 0.001365724 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7270D-02 Trust test= 1.01D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07328 R2 -0.04730 0.08409 R3 0.09188 -0.04569 0.27866 R4 -0.04003 0.03212 0.03221 0.60391 A1 -0.02524 0.01656 0.04531 0.00799 0.15529 A2 -0.02287 0.03684 -0.04128 0.01220 -0.00867 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03389 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01232 0.14967 0.26897 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00115. Iteration 1 RMS(Cart)= 0.00014357 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.87860 -0.00299 0.00000 0.00000 0.00000 6.87860 R2 5.11106 -0.00138 -0.00002 -0.00009 -0.00011 5.11095 R3 1.85323 -0.00134 0.00001 0.00000 0.00001 1.85324 R4 1.81991 0.00000 -0.00000 0.00000 0.00000 1.81991 A1 1.76960 0.00000 -0.00000 0.00003 0.00003 1.76963 A2 2.78585 -0.00066 0.00001 0.00019 0.00020 2.78605 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.965737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.64 -DE/DX = -0.003 ! ! R2 R(1,3) 2.7047 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9807 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3907 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.6174 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00585706 RMS(Int)= 0.00482683 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00482683 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00482683 Iteration 1 RMS(Cart)= 0.00185509 RMS(Int)= 0.00153098 Iteration 2 RMS(Cart)= 0.00058820 RMS(Int)= 0.00168868 Iteration 3 RMS(Cart)= 0.00018658 RMS(Int)= 0.00179578 Iteration 4 RMS(Cart)= 0.00005919 RMS(Int)= 0.00183428 Iteration 5 RMS(Cart)= 0.00001878 RMS(Int)= 0.00184691 Iteration 6 RMS(Cart)= 0.00000596 RMS(Int)= 0.00185096 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00185224 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00185265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.019085 0.000000 -0.408003 2 8 0 -0.019207 0.000000 3.243796 3 1 0 0.242063 -0.000000 2.292958 4 1 0 -0.979948 -0.000000 3.177087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.652000 0.000000 3 H 2.710150 0.986080 0.000000 4 H 3.721685 0.963054 1.508308 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 525.6730620 2.6534915 2.6401645 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.4226142840 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 off. Nuclear repulsion after empirical dispersion term = 61.4207277939 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.48D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004146 0.000000 -0.010716 Rot= 1.000000 0.000000 0.000336 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71308207 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041327 -0.000000000 0.004505284 2 8 0.001391995 -0.000000000 -0.008829731 3 1 -0.001328571 0.000000000 0.004415869 4 1 -0.000022097 0.000000000 -0.000091421 ------------------------------------------------------------------- Cartesian Forces: Max 0.008829731 RMS 0.003181652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004628110 RMS 0.002436781 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 501 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 R4 A1 R1 0.07328 R2 -0.04730 0.08409 R3 0.09188 -0.04569 0.27866 R4 -0.04003 0.03212 0.03221 0.60391 A1 -0.02524 0.01656 0.04531 0.00799 0.15529 A2 -0.02287 0.03684 -0.04128 0.01220 -0.00867 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03389 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01231 0.14967 0.26870 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.85865821D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00694534 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.90128 -0.00449 0.00000 0.00000 -0.00000 6.90128 R2 5.12144 -0.00002 0.00000 0.01397 0.01399 5.13543 R3 1.86342 -0.00463 0.00000 -0.01060 -0.01059 1.85283 R4 1.81991 0.00003 0.00000 0.00002 0.00002 1.81993 A1 1.76963 -0.00016 0.00000 0.00012 0.00012 1.76975 A2 2.79106 0.00002 0.00000 -0.00771 -0.00771 2.78336 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002613 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.012271 0.001800 NO RMS Displacement 0.006945 0.001200 NO Predicted change in Energy=-2.426712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016249 0.000000 -0.408417 2 8 0 -0.019665 0.000000 3.243406 3 1 0 0.245444 -0.000000 2.299452 4 1 0 -0.980035 -0.000000 3.171398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.652000 0.000000 3 H 2.717551 0.980475 0.000000 4 H 3.715866 0.963066 1.504024 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 524.5092354 2.6535842 2.6402269 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.4372788415 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 off. Nuclear repulsion after empirical dispersion term = 61.4353923342 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004668 -0.000000 -0.000712 Rot= 1.000000 -0.000000 -0.000336 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71310646 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043553 -0.000000000 0.004427248 2 8 0.000044757 -0.000000000 -0.004422351 3 1 -0.000001003 0.000000000 -0.000006109 4 1 -0.000000202 0.000000000 0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427248 RMS 0.001806508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022515 RMS 0.001382101 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7487D-02 Trust test= 1.01D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07324 R2 -0.04724 0.08400 R3 0.09211 -0.04585 0.27991 R4 -0.03999 0.03208 0.03230 0.60391 A1 -0.02518 0.01650 0.04550 0.00799 0.15530 A2 -0.02303 0.03699 -0.04180 0.01218 -0.00872 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03406 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01229 0.14964 0.27036 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.00017126 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.90128 -0.00302 0.00000 0.00000 0.00000 6.90128 R2 5.13543 -0.00140 -0.00002 -0.00011 -0.00013 5.13530 R3 1.85283 -0.00135 0.00001 0.00000 0.00001 1.85284 R4 1.81993 0.00000 -0.00000 0.00000 0.00000 1.81993 A1 1.76975 0.00000 -0.00000 0.00003 0.00003 1.76979 A2 2.78336 -0.00067 0.00001 0.00023 0.00024 2.78360 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.864036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.652 -DE/DX = -0.003 ! ! R2 R(1,3) 2.7176 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9805 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3994 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.4746 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00587028 RMS(Int)= 0.00482494 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00482494 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00482494 Iteration 1 RMS(Cart)= 0.00185779 RMS(Int)= 0.00152918 Iteration 2 RMS(Cart)= 0.00058860 RMS(Int)= 0.00168663 Iteration 3 RMS(Cart)= 0.00018656 RMS(Int)= 0.00179348 Iteration 4 RMS(Cart)= 0.00005914 RMS(Int)= 0.00183186 Iteration 5 RMS(Cart)= 0.00001875 RMS(Int)= 0.00184443 Iteration 6 RMS(Cart)= 0.00000594 RMS(Int)= 0.00184846 Iteration 7 RMS(Cart)= 0.00000188 RMS(Int)= 0.00184974 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00185015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018869 0.000000 -0.416703 2 8 0 -0.019860 0.000000 3.247092 3 1 0 0.243458 -0.000000 2.297046 4 1 0 -0.980475 -0.000000 3.178403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.664000 0.000000 3 H 2.723026 0.985862 0.000000 4 H 3.731417 0.963068 1.508244 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 525.1191961 2.6360641 2.6228973 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.2453413570 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 off. Nuclear repulsion after empirical dispersion term = 61.2434667700 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.49D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004167 -0.000000 -0.010737 Rot= 1.000000 -0.000000 0.000336 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71298114 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042661 -0.000000000 0.004552444 2 8 0.001402724 -0.000000000 -0.008875959 3 1 -0.001338879 0.000000000 0.004414895 4 1 -0.000021184 0.000000000 -0.000091379 ------------------------------------------------------------------- Cartesian Forces: Max 0.008875959 RMS 0.003198561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004644834 RMS 0.002449775 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 501 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 R4 A1 R1 0.07324 R2 -0.04724 0.08400 R3 0.09211 -0.04585 0.27991 R4 -0.03999 0.03208 0.03230 0.60391 A1 -0.02518 0.01650 0.04550 0.00799 0.15530 A2 -0.02303 0.03699 -0.04180 0.01218 -0.00872 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03406 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01228 0.14965 0.27008 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.85060709D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00698232 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.92396 -0.00452 0.00000 0.00000 -0.00000 6.92396 R2 5.14577 -0.00004 0.00000 0.01401 0.01402 5.15979 R3 1.86301 -0.00464 0.00000 -0.01058 -0.01057 1.85244 R4 1.81993 0.00003 0.00000 0.00002 0.00002 1.81996 A1 1.76979 -0.00016 0.00000 0.00012 0.00012 1.76991 A2 2.78865 0.00002 0.00000 -0.00777 -0.00777 2.78088 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.012312 0.001800 NO RMS Displacement 0.006982 0.001200 NO Predicted change in Energy=-2.422602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016021 -0.000000 -0.417107 2 8 0 -0.020331 0.000000 3.246712 3 1 0 0.246865 -0.000000 2.303561 4 1 0 -0.980561 -0.000000 3.172671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.664000 0.000000 3 H 2.730444 0.980269 0.000000 4 H 3.725545 0.963080 1.503970 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 523.9514919 2.6361583 2.6229614 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.2601280271 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 off. Nuclear repulsion after empirical dispersion term = 61.2582534571 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.46D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004681 -0.000000 -0.000695 Rot= 1.000000 -0.000000 -0.000336 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71300548 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000044654 -0.000000000 0.004475689 2 8 0.000046010 -0.000000000 -0.004470537 3 1 -0.000001584 0.000000000 -0.000006397 4 1 0.000000228 0.000000000 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475689 RMS 0.001826236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056627 RMS 0.001397440 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7589D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07317 R2 -0.04717 0.08394 R3 0.09230 -0.04602 0.28109 R4 -0.03996 0.03205 0.03237 0.60390 A1 -0.02512 0.01645 0.04567 0.00800 0.15531 A2 -0.02318 0.03713 -0.04230 0.01217 -0.00877 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03422 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01226 0.14962 0.27171 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00140. Iteration 1 RMS(Cart)= 0.00020243 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.92396 -0.00306 0.00000 0.00000 0.00000 6.92396 R2 5.15979 -0.00141 -0.00002 -0.00013 -0.00015 5.15964 R3 1.85244 -0.00136 0.00001 0.00000 0.00002 1.85246 R4 1.81996 0.00000 -0.00000 0.00000 0.00000 1.81996 A1 1.76991 0.00000 -0.00000 0.00004 0.00004 1.76995 A2 2.78088 -0.00069 0.00001 0.00027 0.00028 2.78116 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.673576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.664 -DE/DX = -0.0031 ! ! R2 R(1,3) 2.7304 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9803 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4083 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.3327 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00588344 RMS(Int)= 0.00482305 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00482305 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00482305 Iteration 1 RMS(Cart)= 0.00186048 RMS(Int)= 0.00152739 Iteration 2 RMS(Cart)= 0.00058899 RMS(Int)= 0.00168459 Iteration 3 RMS(Cart)= 0.00018654 RMS(Int)= 0.00179119 Iteration 4 RMS(Cart)= 0.00005909 RMS(Int)= 0.00182943 Iteration 5 RMS(Cart)= 0.00001872 RMS(Int)= 0.00184196 Iteration 6 RMS(Cart)= 0.00000593 RMS(Int)= 0.00184597 Iteration 7 RMS(Cart)= 0.00000188 RMS(Int)= 0.00184724 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00184765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018660 -0.000000 -0.425406 2 8 0 -0.020512 -0.000000 3.250385 3 1 0 0.244842 0.000000 2.301129 4 1 0 -0.980998 0.000000 3.179730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.676000 0.000000 3 H 2.735900 0.985647 0.000000 4 H 3.741166 0.963081 1.508185 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 524.5696963 2.6188062 2.6057972 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.0692787788 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 off. Nuclear repulsion after empirical dispersion term = 61.0674161042 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.49D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004190 -0.000000 -0.010760 Rot= 1.000000 -0.000000 0.000336 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71287914 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043883 0.000000000 0.004596767 2 8 0.001413309 0.000000000 -0.008918795 3 1 -0.001349167 -0.000000000 0.004413408 4 1 -0.000020259 -0.000000000 -0.000091380 ------------------------------------------------------------------- Cartesian Forces: Max 0.008918795 RMS 0.003214313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660325 RMS 0.002461905 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 501 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 R4 A1 R1 0.07317 R2 -0.04717 0.08394 R3 0.09230 -0.04602 0.28109 R4 -0.03996 0.03205 0.03237 0.60390 A1 -0.02512 0.01645 0.04567 0.00800 0.15531 A2 -0.02318 0.03713 -0.04230 0.01217 -0.00877 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03422 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01225 0.14963 0.27143 0.60408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.84063447D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699205 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.94663 -0.00455 0.00000 0.00000 -0.00000 6.94663 R2 5.17010 -0.00005 0.00000 0.01401 0.01402 5.18413 R3 1.86260 -0.00466 0.00000 -0.01056 -0.01054 1.85206 R4 1.81996 0.00003 0.00000 0.00002 0.00002 1.81998 A1 1.76995 -0.00016 0.00000 0.00012 0.00012 1.77007 A2 2.78625 0.00001 0.00000 -0.00779 -0.00778 2.77847 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.012324 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-2.417577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015813 -0.000000 -0.425806 2 8 0 -0.020992 0.000000 3.250010 3 1 0 0.248251 -0.000000 2.307650 4 1 0 -0.981080 0.000000 3.173984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.676000 0.000000 3 H 2.743321 0.980068 0.000000 4 H 3.735275 0.963093 1.503924 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 523.4062938 2.6188995 2.6058609 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 61.0841649368 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 off. Nuclear repulsion after empirical dispersion term = 61.0823023210 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.47D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004671 0.000000 -0.000688 Rot= 1.000000 0.000000 -0.000333 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71290344 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045662 0.000000000 0.004521812 2 8 0.000047233 -0.000000000 -0.004516453 3 1 -0.000002199 0.000000000 -0.000006598 4 1 0.000000627 -0.000000000 0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521812 RMS 0.001845027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089180 RMS 0.001412065 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-05 DEPred=-2.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7580D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07308 R2 -0.04711 0.08389 R3 0.09245 -0.04620 0.28220 R4 -0.03993 0.03202 0.03243 0.60390 A1 -0.02507 0.01639 0.04582 0.00800 0.15533 A2 -0.02331 0.03726 -0.04276 0.01216 -0.00881 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03436 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01224 0.14961 0.27301 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.00023420 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.94663 -0.00309 0.00000 0.00000 0.00000 6.94663 R2 5.18413 -0.00143 -0.00002 -0.00016 -0.00018 5.18395 R3 1.85206 -0.00138 0.00002 0.00000 0.00002 1.85208 R4 1.81998 0.00000 -0.00000 0.00000 0.00000 1.81998 A1 1.77007 0.00000 -0.00000 0.00004 0.00004 1.77011 A2 2.77847 -0.00070 0.00001 0.00032 0.00033 2.77880 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.414065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.676 -DE/DX = -0.0031 ! ! R2 R(1,3) 2.7433 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9801 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4177 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.1943 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00589637 RMS(Int)= 0.00482119 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00482118 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00482118 Iteration 1 RMS(Cart)= 0.00186311 RMS(Int)= 0.00152563 Iteration 2 RMS(Cart)= 0.00058937 RMS(Int)= 0.00168259 Iteration 3 RMS(Cart)= 0.00018652 RMS(Int)= 0.00178893 Iteration 4 RMS(Cart)= 0.00005903 RMS(Int)= 0.00182705 Iteration 5 RMS(Cart)= 0.00001869 RMS(Int)= 0.00183953 Iteration 6 RMS(Cart)= 0.00000591 RMS(Int)= 0.00184352 Iteration 7 RMS(Cart)= 0.00000187 RMS(Int)= 0.00184478 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00184519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018471 -0.000000 -0.434118 2 8 0 -0.021157 -0.000000 3.253669 3 1 0 0.246192 0.000000 2.305190 4 1 0 -0.981513 0.000000 3.181096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.688000 0.000000 3 H 2.748757 0.985437 0.000000 4 H 3.750965 0.963094 1.508135 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 524.0328263 2.6017132 2.5888600 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.8943936686 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 off. Nuclear repulsion after empirical dispersion term = 60.8925429204 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.50D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004214 -0.000000 -0.010782 Rot= 1.000000 -0.000000 0.000336 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71277613 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045002 0.000000000 0.004639186 2 8 0.001423650 0.000000000 -0.008959388 3 1 -0.001359287 -0.000000000 0.004411635 4 1 -0.000019361 -0.000000000 -0.000091432 ------------------------------------------------------------------- Cartesian Forces: Max 0.008959388 RMS 0.003229298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004674971 RMS 0.002473459 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 501 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 R4 A1 R1 0.07308 R2 -0.04711 0.08389 R3 0.09245 -0.04620 0.28220 R4 -0.03993 0.03202 0.03243 0.60390 A1 -0.02507 0.01639 0.04582 0.00800 0.15533 A2 -0.02331 0.03726 -0.04276 0.01216 -0.00881 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03436 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01223 0.14961 0.27271 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.82942098D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00697809 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.96931 -0.00458 0.00000 0.00000 -0.00000 6.96931 R2 5.19440 -0.00006 0.00000 0.01400 0.01401 5.20841 R3 1.86221 -0.00467 0.00000 -0.01053 -0.01052 1.85169 R4 1.81998 0.00003 0.00000 0.00002 0.00002 1.82001 A1 1.77011 -0.00016 0.00000 0.00013 0.00013 1.77025 A2 2.78391 0.00000 0.00000 -0.00776 -0.00776 2.77615 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.012311 0.001800 NO RMS Displacement 0.006977 0.001200 NO Predicted change in Energy=-2.411973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015638 -0.000000 -0.434518 2 8 0 -0.021640 -0.000000 3.253293 3 1 0 0.249583 0.000000 2.311705 4 1 0 -0.981588 0.000000 3.175359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.688000 0.000000 3 H 2.756170 0.979872 0.000000 4 H 3.745087 0.963106 1.503888 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.8806370 2.6018037 2.5889215 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.9093604673 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 off. Nuclear repulsion after empirical dispersion term = 60.9075098259 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.48D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004640 0.000000 -0.000690 Rot= 1.000000 0.000000 -0.000330 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71280036 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046585 0.000000000 0.004566377 2 8 0.000048417 0.000000000 -0.004560932 3 1 -0.000002808 -0.000000000 -0.000006642 4 1 0.000000975 -0.000000000 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566377 RMS 0.001863207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120700 RMS 0.001426220 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7475D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07299 R2 -0.04705 0.08387 R3 0.09257 -0.04639 0.28323 R4 -0.03991 0.03200 0.03246 0.60390 A1 -0.02503 0.01635 0.04596 0.00800 0.15534 A2 -0.02343 0.03738 -0.04318 0.01215 -0.00885 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03450 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01222 0.14960 0.27423 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00161. Iteration 1 RMS(Cart)= 0.00026362 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.96931 -0.00312 0.00000 0.00000 0.00000 6.96931 R2 5.20841 -0.00144 -0.00002 -0.00018 -0.00020 5.20821 R3 1.85169 -0.00139 0.00002 0.00000 0.00002 1.85171 R4 1.82001 -0.00000 -0.00000 0.00000 0.00000 1.82001 A1 1.77025 0.00000 -0.00000 0.00004 0.00004 1.77029 A2 2.77615 -0.00071 0.00001 0.00036 0.00037 2.77653 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.121698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.688 -DE/DX = -0.0031 ! ! R2 R(1,3) 2.7562 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9799 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4276 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.0619 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00590894 RMS(Int)= 0.00481937 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00481937 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00481937 Iteration 1 RMS(Cart)= 0.00186567 RMS(Int)= 0.00152391 Iteration 2 RMS(Cart)= 0.00058974 RMS(Int)= 0.00168064 Iteration 3 RMS(Cart)= 0.00018649 RMS(Int)= 0.00178674 Iteration 4 RMS(Cart)= 0.00005898 RMS(Int)= 0.00182474 Iteration 5 RMS(Cart)= 0.00001866 RMS(Int)= 0.00183717 Iteration 6 RMS(Cart)= 0.00000590 RMS(Int)= 0.00184114 Iteration 7 RMS(Cart)= 0.00000187 RMS(Int)= 0.00184240 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00184280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018314 -0.000000 -0.442843 2 8 0 -0.021791 -0.000000 3.256939 3 1 0 0.247489 0.000000 2.309219 4 1 0 -0.982019 0.000000 3.182522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.700000 0.000000 3 H 2.761588 0.985234 0.000000 4 H 3.760843 0.963107 1.508094 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 523.5148544 2.5847814 2.5720821 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.7206590016 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 off. Nuclear repulsion after empirical dispersion term = 60.7188201965 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.51D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004235 0.000000 -0.010803 Rot= 1.000000 0.000000 0.000335 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71267211 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046033 0.000000000 0.004680337 2 8 0.001433676 0.000000000 -0.008998554 3 1 -0.001369100 -0.000000000 0.004409752 4 1 -0.000018543 -0.000000000 -0.000091534 ------------------------------------------------------------------- Cartesian Forces: Max 0.008998554 RMS 0.003243791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689041 RMS 0.002484640 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 501 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 R4 A1 R1 0.07299 R2 -0.04705 0.08387 R3 0.09257 -0.04639 0.28323 R4 -0.03991 0.03200 0.03246 0.60390 A1 -0.02503 0.01635 0.04596 0.00800 0.15534 A2 -0.02343 0.03738 -0.04318 0.01215 -0.00885 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03450 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01221 0.14960 0.27393 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.81765497D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00694647 RMS(Int)= 0.00002256 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 -0.00460 0.00000 0.00000 -0.00000 6.99199 R2 5.21865 -0.00008 0.00000 0.01397 0.01398 5.23262 R3 1.86182 -0.00469 0.00000 -0.01050 -0.01049 1.85133 R4 1.82001 0.00003 0.00000 0.00002 0.00002 1.82003 A1 1.77029 -0.00016 0.00000 0.00014 0.00014 1.77043 A2 2.78167 -0.00001 0.00000 -0.00771 -0.00770 2.77397 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.012279 0.001800 NO RMS Displacement 0.006946 0.001200 NO Predicted change in Energy=-2.406123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015504 -0.000000 -0.443248 2 8 0 -0.022274 -0.000000 3.256559 3 1 0 0.250848 0.000000 2.315717 4 1 0 -0.982085 0.000000 3.176810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.700000 0.000000 3 H 2.768985 0.979683 0.000000 4 H 3.754998 0.963118 1.503863 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.3788590 2.5848678 2.5721402 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.7356928902 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 off. Nuclear repulsion after empirical dispersion term = 60.7338542443 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.49D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004594 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000326 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71269629 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047438 0.000000000 0.004609824 2 8 0.000049562 0.000000000 -0.004604394 3 1 -0.000003341 -0.000000000 -0.000006560 4 1 0.000001217 -0.000000000 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609824 RMS 0.001880950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151472 RMS 0.001440038 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7297D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07289 R2 -0.04700 0.08387 R3 0.09267 -0.04658 0.28418 R4 -0.03990 0.03199 0.03248 0.60390 A1 -0.02499 0.01631 0.04608 0.00800 0.15535 A2 -0.02353 0.03750 -0.04356 0.01215 -0.00889 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03462 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01220 0.14959 0.27538 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.00028798 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 -0.00315 0.00000 0.00000 0.00000 6.99199 R2 5.23262 -0.00145 -0.00002 -0.00020 -0.00022 5.23240 R3 1.85133 -0.00140 0.00002 0.00000 0.00002 1.85135 R4 1.82003 -0.00000 -0.00000 0.00000 0.00000 1.82003 A1 1.77043 0.00000 -0.00000 0.00005 0.00005 1.77048 A2 2.77397 -0.00072 0.00001 0.00039 0.00041 2.77437 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-8.417038D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7 -DE/DX = -0.0032 ! ! R2 R(1,3) 2.769 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9797 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4381 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.9366 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00592107 RMS(Int)= 0.00481762 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00481762 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00481762 Iteration 1 RMS(Cart)= 0.00186814 RMS(Int)= 0.00152227 Iteration 2 RMS(Cart)= 0.00059009 RMS(Int)= 0.00167877 Iteration 3 RMS(Cart)= 0.00018647 RMS(Int)= 0.00178463 Iteration 4 RMS(Cart)= 0.00005893 RMS(Int)= 0.00182252 Iteration 5 RMS(Cart)= 0.00001863 RMS(Int)= 0.00183490 Iteration 6 RMS(Cart)= 0.00000589 RMS(Int)= 0.00183885 Iteration 7 RMS(Cart)= 0.00000186 RMS(Int)= 0.00184011 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00184050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018194 -0.000000 -0.451584 2 8 0 -0.022411 -0.000000 3.260194 3 1 0 0.248724 0.000000 2.313208 4 1 0 -0.982514 0.000000 3.184020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.712000 0.000000 3 H 2.774386 0.985036 0.000000 4 H 3.770813 0.963119 1.508065 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 523.0193976 2.5680080 2.5554608 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.5480544667 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 off. Nuclear repulsion after empirical dispersion term = 60.5462276215 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004251 0.000000 -0.010823 Rot= 1.000000 0.000000 0.000335 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71256712 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046993 0.000000000 0.004720530 2 8 0.001443348 0.000000000 -0.009036799 3 1 -0.001378520 -0.000000000 0.004407952 4 1 -0.000017835 -0.000000000 -0.000091683 ------------------------------------------------------------------- Cartesian Forces: Max 0.009036799 RMS 0.003257961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702727 RMS 0.002495570 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 501 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 R4 A1 R1 0.07289 R2 -0.04700 0.08387 R3 0.09267 -0.04658 0.28418 R4 -0.03990 0.03199 0.03248 0.60390 A1 -0.02499 0.01631 0.04608 0.00800 0.15535 A2 -0.02353 0.03750 -0.04356 0.01215 -0.00889 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03462 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01219 0.14960 0.27508 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.80604834D-05 EMin= 1.21826376D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690505 RMS(Int)= 0.00002231 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.01466 -0.00463 0.00000 0.00000 -0.00000 7.01466 R2 5.24283 -0.00009 0.00000 0.01393 0.01394 5.25677 R3 1.86145 -0.00470 0.00000 -0.01047 -0.01046 1.85099 R4 1.82003 0.00003 0.00000 0.00002 0.00002 1.82005 A1 1.77048 -0.00016 0.00000 0.00015 0.00015 1.77062 A2 2.77955 -0.00001 0.00000 -0.00764 -0.00763 2.77192 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002639 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.012236 0.001800 NO RMS Displacement 0.006904 0.001200 NO Predicted change in Energy=-2.400370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015412 -0.000000 -0.451996 2 8 0 -0.022891 0.000000 3.259806 3 1 0 0.252042 -0.000000 2.319683 4 1 0 -0.982570 0.000000 3.178344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.712000 0.000000 3 H 2.781762 0.979500 0.000000 4 H 3.765014 0.963130 1.503849 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.9021697 2.5680895 2.5555147 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.5631481351 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 off. Nuclear repulsion after empirical dispersion term = 60.5613215037 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.49D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004539 0.000000 -0.000709 Rot= 1.000000 0.000000 -0.000322 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71259124 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048238 0.000000000 0.004652256 2 8 0.000050663 -0.000000000 -0.004646975 3 1 -0.000003757 0.000000000 -0.000006328 4 1 0.000001333 0.000000000 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652256 RMS 0.001898307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181571 RMS 0.001453555 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-05 DEPred=-2.40D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7080D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07280 R2 -0.04696 0.08387 R3 0.09276 -0.04677 0.28507 R4 -0.03989 0.03199 0.03249 0.60390 A1 -0.02495 0.01627 0.04619 0.00800 0.15536 A2 -0.02362 0.03761 -0.04391 0.01215 -0.00892 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03473 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01219 0.14959 0.27647 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21826376D-02 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.00030500 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.01466 -0.00318 0.00000 0.00000 0.00000 7.01466 R2 5.25677 -0.00146 -0.00002 -0.00021 -0.00023 5.25653 R3 1.85099 -0.00141 0.00002 0.00000 0.00002 1.85100 R4 1.82005 -0.00000 -0.00000 0.00000 0.00000 1.82005 A1 1.77062 0.00000 -0.00000 0.00005 0.00005 1.77067 A2 2.77192 -0.00073 0.00001 0.00042 0.00043 2.77235 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-6.212956D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.712 -DE/DX = -0.0032 ! ! R2 R(1,3) 2.7818 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9795 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4493 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.819 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593274 RMS(Int)= 0.00481595 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00481594 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00481594 Iteration 1 RMS(Cart)= 0.00187051 RMS(Int)= 0.00152069 Iteration 2 RMS(Cart)= 0.00059043 RMS(Int)= 0.00167697 Iteration 3 RMS(Cart)= 0.00018645 RMS(Int)= 0.00178261 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00182040 Iteration 5 RMS(Cart)= 0.00001860 RMS(Int)= 0.00183273 Iteration 6 RMS(Cart)= 0.00000587 RMS(Int)= 0.00183667 Iteration 7 RMS(Cart)= 0.00000186 RMS(Int)= 0.00183791 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00183831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018112 -0.000000 -0.460341 2 8 0 -0.023017 -0.000000 3.263432 3 1 0 0.249894 0.000000 2.317155 4 1 0 -0.982997 0.000000 3.185591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.724000 0.000000 3 H 2.787151 0.984845 0.000000 4 H 3.780878 0.963131 1.508046 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.5470944 2.5513908 2.5389939 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.3765673873 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 off. Nuclear repulsion after empirical dispersion term = 60.3747525163 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004261 -0.000000 -0.010839 Rot= 1.000000 -0.000000 0.000334 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71246118 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047902 0.000000000 0.004759741 2 8 0.001452666 0.000000000 -0.009074245 3 1 -0.001387503 -0.000000000 0.004406371 4 1 -0.000017261 -0.000000000 -0.000091866 ------------------------------------------------------------------- Cartesian Forces: Max 0.009074245 RMS 0.003271845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004716097 RMS 0.002506276 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 501 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 R4 A1 R1 0.07280 R2 -0.04696 0.08387 R3 0.09276 -0.04677 0.28507 R4 -0.03989 0.03199 0.03249 0.60390 A1 -0.02495 0.01627 0.04619 0.00800 0.15536 A2 -0.02362 0.03761 -0.04391 0.01215 -0.00892 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.03473 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01218 0.01218 0.14959 0.27616 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.79521381D-05 EMin= 1.21762290D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686272 RMS(Int)= 0.00002205 Iteration 2 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.03734 -0.00466 0.00000 0.00000 -0.00000 7.03734 R2 5.26695 -0.00010 0.00000 0.01388 0.01390 5.28085 R3 1.86109 -0.00472 0.00000 -0.01045 -0.01044 1.85065 R4 1.82005 0.00003 0.00000 0.00002 0.00002 1.82007 A1 1.77067 -0.00016 0.00000 0.00015 0.00015 1.77083 A2 2.77755 -0.00002 0.00000 -0.00757 -0.00756 2.76999 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.012192 0.001800 NO RMS Displacement 0.006862 0.001200 NO Predicted change in Energy=-2.395006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015359 -0.000000 -0.460759 2 8 0 -0.023493 -0.000000 3.263038 3 1 0 0.253170 0.000000 2.323607 4 1 0 -0.983043 0.000000 3.179952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.724000 0.000000 3 H 2.794504 0.979322 0.000000 4 H 3.775127 0.963141 1.503845 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.4485658 2.5514675 2.5390438 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.3917201339 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 off. Nuclear repulsion after empirical dispersion term = 60.3899055312 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.50D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004485 0.000000 -0.000721 Rot= 1.000000 0.000000 -0.000317 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71248524 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049002 0.000000000 0.004693457 2 8 0.000051714 0.000000000 -0.004688466 3 1 -0.000004021 -0.000000000 -0.000005957 4 1 0.000001308 -0.000000000 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693457 RMS 0.001915189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210853 RMS 0.001466705 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-05 DEPred=-2.40D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6861D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07271 R2 -0.04692 0.08387 R3 0.09285 -0.04695 0.28592 R4 -0.03989 0.03198 0.03250 0.60390 A1 -0.02492 0.01624 0.04629 0.00800 0.15537 A2 -0.02370 0.03771 -0.04425 0.01215 -0.00895 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03483 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01218 0.14959 0.27751 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21762933D-02 Quartic linear search produced a step of -0.00161. Iteration 1 RMS(Cart)= 0.00031314 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.03734 -0.00321 0.00000 0.00000 0.00000 7.03734 R2 5.28085 -0.00148 -0.00002 -0.00022 -0.00024 5.28061 R3 1.85065 -0.00142 0.00002 0.00000 0.00002 1.85067 R4 1.82007 -0.00000 -0.00000 0.00000 0.00000 1.82007 A1 1.77083 0.00000 -0.00000 0.00005 0.00005 1.77088 A2 2.76999 -0.00074 0.00001 0.00043 0.00044 2.77043 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-4.983462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.724 -DE/DX = -0.0032 ! ! R2 R(1,3) 2.7945 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9793 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.461 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.7085 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594399 RMS(Int)= 0.00481434 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00481433 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00481433 Iteration 1 RMS(Cart)= 0.00187280 RMS(Int)= 0.00151918 Iteration 2 RMS(Cart)= 0.00059076 RMS(Int)= 0.00167525 Iteration 3 RMS(Cart)= 0.00018643 RMS(Int)= 0.00178067 Iteration 4 RMS(Cart)= 0.00005884 RMS(Int)= 0.00181835 Iteration 5 RMS(Cart)= 0.00001857 RMS(Int)= 0.00183065 Iteration 6 RMS(Cart)= 0.00000586 RMS(Int)= 0.00183457 Iteration 7 RMS(Cart)= 0.00000185 RMS(Int)= 0.00183581 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00183620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018066 -0.000000 -0.469112 2 8 0 -0.023609 -0.000000 3.266655 3 1 0 0.251006 0.000000 2.321065 4 1 0 -0.983470 0.000000 3.187230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.736000 0.000000 3 H 2.799884 0.984659 0.000000 4 H 3.791030 0.963142 1.508036 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.0955431 2.5349285 2.5226802 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.2061925538 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 off. Nuclear repulsion after empirical dispersion term = 60.2043896663 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004263 0.000000 -0.010852 Rot= 1.000000 0.000000 0.000333 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71235431 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048776 0.000000000 0.004797639 2 8 0.001461667 0.000000000 -0.009110656 3 1 -0.001396058 -0.000000000 0.004405086 4 1 -0.000016833 -0.000000000 -0.000092069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110656 RMS 0.003285356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004729105 RMS 0.002516690 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 501 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 R4 A1 R1 0.07271 R2 -0.04692 0.08387 R3 0.09285 -0.04695 0.28592 R4 -0.03989 0.03198 0.03250 0.60390 A1 -0.02492 0.01624 0.04629 0.00800 0.15537 A2 -0.02370 0.03771 -0.04425 0.01215 -0.00895 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03483 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01216 0.01218 0.14959 0.27719 0.60409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78561746D-05 EMin= 1.21639731D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00682851 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06002 -0.00468 0.00000 0.00000 -0.00000 7.06002 R2 5.29101 -0.00012 0.00000 0.01385 0.01386 5.30487 R3 1.86074 -0.00473 0.00000 -0.01042 -0.01041 1.85032 R4 1.82007 0.00003 0.00000 0.00002 0.00002 1.82009 A1 1.77088 -0.00017 0.00000 0.00016 0.00016 1.77104 A2 2.77566 -0.00002 0.00000 -0.00751 -0.00751 2.76815 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002648 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.012157 0.001800 NO RMS Displacement 0.006828 0.001200 NO Predicted change in Energy=-2.390249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015336 -0.000000 -0.469536 2 8 0 -0.024083 -0.000000 3.266256 3 1 0 0.254247 0.000000 2.327498 4 1 0 -0.983508 0.000000 3.181620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.736000 0.000000 3 H 2.807219 0.979149 0.000000 4 H 3.785317 0.963151 1.503849 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.0130211 2.5350011 2.5227268 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.2214100029 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 off. Nuclear repulsion after empirical dispersion term = 60.2196074357 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.50D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004437 -0.000000 -0.000730 Rot= 1.000000 -0.000000 -0.000313 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71237833 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049742 0.000000000 0.004732942 2 8 0.000052713 0.000000000 -0.004728369 3 1 -0.000004114 -0.000000000 -0.000005468 4 1 0.000001143 -0.000000000 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004732942 RMS 0.001931397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238990 RMS 0.001479336 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-05 DEPred=-2.39D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6677D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07264 R2 -0.04688 0.08387 R3 0.09296 -0.04712 0.28676 R4 -0.03988 0.03198 0.03251 0.60390 A1 -0.02489 0.01620 0.04640 0.00800 0.15537 A2 -0.02379 0.03781 -0.04458 0.01215 -0.00898 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03494 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01216 0.01218 0.14958 0.27852 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21649233D-02 Quartic linear search produced a step of -0.00150. Iteration 1 RMS(Cart)= 0.00031190 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06002 -0.00324 0.00000 0.00000 0.00000 7.06002 R2 5.30487 -0.00149 -0.00002 -0.00022 -0.00024 5.30464 R3 1.85032 -0.00143 0.00002 0.00000 0.00002 1.85034 R4 1.82009 -0.00000 -0.00000 0.00000 0.00000 1.82009 A1 1.77104 0.00000 -0.00000 0.00005 0.00005 1.77109 A2 2.76815 -0.00075 0.00001 0.00043 0.00044 2.76859 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-4.918801D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.736 -DE/DX = -0.0032 ! ! R2 R(1,3) 2.8072 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9791 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4731 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.6034 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00595494 RMS(Int)= 0.00481277 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00481277 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00481277 Iteration 1 RMS(Cart)= 0.00187503 RMS(Int)= 0.00151771 Iteration 2 RMS(Cart)= 0.00059108 RMS(Int)= 0.00167358 Iteration 3 RMS(Cart)= 0.00018641 RMS(Int)= 0.00177879 Iteration 4 RMS(Cart)= 0.00005880 RMS(Int)= 0.00181637 Iteration 5 RMS(Cart)= 0.00001855 RMS(Int)= 0.00182862 Iteration 6 RMS(Cart)= 0.00000585 RMS(Int)= 0.00183253 Iteration 7 RMS(Cart)= 0.00000185 RMS(Int)= 0.00183376 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00183415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018045 -0.000000 -0.477894 2 8 0 -0.024191 -0.000000 3.269867 3 1 0 0.252074 0.000000 2.324947 4 1 0 -0.983935 0.000000 3.188918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.748000 0.000000 3 H 2.812594 0.984478 0.000000 4 H 3.801247 0.963152 1.508034 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.6595822 2.5186207 2.5065190 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.0369313000 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 off. Nuclear repulsion after empirical dispersion term = 60.0351403985 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.54D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004258 0.000000 -0.010862 Rot= 1.000000 0.000000 0.000331 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71224657 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049629 0.000000000 0.004833655 2 8 0.001470418 0.000000000 -0.009145485 3 1 -0.001404243 -0.000000000 0.004404105 4 1 -0.000016546 -0.000000000 -0.000092275 ------------------------------------------------------------------- Cartesian Forces: Max 0.009145485 RMS 0.003298302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741603 RMS 0.002526666 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 501 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 R4 A1 R1 0.07264 R2 -0.04688 0.08387 R3 0.09296 -0.04712 0.28676 R4 -0.03988 0.03198 0.03251 0.60390 A1 -0.02489 0.01620 0.04640 0.00800 0.15537 A2 -0.02379 0.03781 -0.04458 0.01215 -0.00898 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03494 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01215 0.01218 0.14959 0.27820 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.77752387D-05 EMin= 1.21518122D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00681047 RMS(Int)= 0.00002176 Iteration 2 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08269 -0.00471 0.00000 0.00000 -0.00000 7.08269 R2 5.31503 -0.00013 0.00000 0.01383 0.01384 5.32887 R3 1.86039 -0.00474 0.00000 -0.01040 -0.01039 1.85000 R4 1.82009 0.00002 0.00000 0.00002 0.00002 1.82011 A1 1.77109 -0.00017 0.00000 0.00017 0.00017 1.77126 A2 2.77385 -0.00003 0.00000 -0.00748 -0.00747 2.76637 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.012139 0.001800 NO RMS Displacement 0.006810 0.001200 NO Predicted change in Energy=-2.386218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015331 0.000000 -0.478320 2 8 0 -0.024666 0.000000 3.269466 3 1 0 0.255295 -0.000000 2.331371 4 1 0 -0.983967 -0.000000 3.183321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.748000 0.000000 3 H 2.819919 0.978980 0.000000 4 H 3.795552 0.963161 1.503858 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 520.5880883 2.5186906 2.5065634 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 60.0522243410 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 off. Nuclear repulsion after empirical dispersion term = 60.0504338076 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.51D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004403 0.000000 -0.000733 Rot= 1.000000 0.000000 -0.000310 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71227055 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050468 -0.000000000 0.004770039 2 8 0.000053655 -0.000000000 -0.004765986 3 1 -0.000004042 0.000000000 -0.000004900 4 1 0.000000855 0.000000000 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004770039 RMS 0.001946650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265525 RMS 0.001491236 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-05 DEPred=-2.39D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6561D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07259 R2 -0.04685 0.08384 R3 0.09309 -0.04727 0.28761 R4 -0.03987 0.03197 0.03253 0.60390 A1 -0.02485 0.01617 0.04651 0.00800 0.15538 A2 -0.02388 0.03790 -0.04492 0.01214 -0.00901 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03505 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.01218 0.14957 0.27954 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21522500D-02 Quartic linear search produced a step of -0.00136. Iteration 1 RMS(Cart)= 0.00030197 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08269 -0.00327 0.00000 0.00000 0.00000 7.08269 R2 5.32887 -0.00150 -0.00002 -0.00021 -0.00023 5.32864 R3 1.85000 -0.00144 0.00001 0.00000 0.00001 1.85002 R4 1.82011 -0.00000 -0.00000 0.00000 0.00000 1.82011 A1 1.77126 0.00000 -0.00000 0.00005 0.00005 1.77131 A2 2.76637 -0.00076 0.00001 0.00041 0.00043 2.76680 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-5.983909D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.748 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.8199 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.979 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4856 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.5015 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596573 RMS(Int)= 0.00481123 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00481123 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00481123 Iteration 1 RMS(Cart)= 0.00187721 RMS(Int)= 0.00151626 Iteration 2 RMS(Cart)= 0.00059139 RMS(Int)= 0.00167193 Iteration 3 RMS(Cart)= 0.00018639 RMS(Int)= 0.00177694 Iteration 4 RMS(Cart)= 0.00005875 RMS(Int)= 0.00181442 Iteration 5 RMS(Cart)= 0.00001852 RMS(Int)= 0.00182663 Iteration 6 RMS(Cart)= 0.00000584 RMS(Int)= 0.00183052 Iteration 7 RMS(Cart)= 0.00000184 RMS(Int)= 0.00183175 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00183214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018038 0.000000 -0.486682 2 8 0 -0.024768 0.000000 3.273074 3 1 0 0.253119 -0.000000 2.328814 4 1 0 -0.984396 -0.000000 3.190632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.760000 0.000000 3 H 2.825293 0.984301 0.000000 4 H 3.811497 0.963162 1.508036 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.2319267 2.5024673 2.4905102 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.8687897879 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 off. Nuclear repulsion after empirical dispersion term = 59.8670108667 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.54D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004246 -0.000000 -0.010868 Rot= 1.000000 -0.000000 0.000329 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71213801 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050470 -0.000000000 0.004867069 2 8 0.001479012 -0.000000000 -0.009177964 3 1 -0.001412163 0.000000000 0.004403362 4 1 -0.000016379 0.000000000 -0.000092467 ------------------------------------------------------------------- Cartesian Forces: Max 0.009177964 RMS 0.003310413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753366 RMS 0.002536005 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 501 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 R4 A1 R1 0.07259 R2 -0.04685 0.08384 R3 0.09309 -0.04727 0.28761 R4 -0.03987 0.03197 0.03253 0.60390 A1 -0.02485 0.01617 0.04651 0.00800 0.15538 A2 -0.02388 0.03790 -0.04492 0.01214 -0.00901 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03505 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01214 0.01218 0.14958 0.27922 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.77097005D-05 EMin= 1.21384161D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00681467 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 -0.00473 0.00000 0.00000 -0.00000 7.10537 R2 5.33903 -0.00014 0.00000 0.01383 0.01384 5.35287 R3 1.86006 -0.00475 0.00000 -0.01038 -0.01037 1.84969 R4 1.82011 0.00002 0.00000 0.00002 0.00002 1.82013 A1 1.77131 -0.00017 0.00000 0.00017 0.00017 1.77148 A2 2.77208 -0.00004 0.00000 -0.00748 -0.00748 2.76460 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.012146 0.001800 NO RMS Displacement 0.006814 0.001200 NO Predicted change in Energy=-2.382922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015329 -0.000000 -0.487105 2 8 0 -0.025250 -0.000000 3.272675 3 1 0 0.256338 0.000000 2.335242 4 1 0 -0.984424 0.000000 3.185026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.760000 0.000000 3 H 2.832619 0.978812 0.000000 4 H 3.805792 0.963170 1.503869 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 520.1648273 2.5025362 2.4905541 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.8841728705 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 off. Nuclear repulsion after empirical dispersion term = 59.8823943599 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004389 -0.000000 -0.000729 Rot= 1.000000 -0.000000 -0.000308 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71216196 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051182 0.000000000 0.004803985 2 8 0.000054537 0.000000000 -0.004800513 3 1 -0.000003829 -0.000000000 -0.000004297 4 1 0.000000474 -0.000000000 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803985 RMS 0.001960630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289939 RMS 0.001502164 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6536D-02 Trust test= 1.01D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07256 R2 -0.04681 0.08379 R3 0.09325 -0.04740 0.28852 R4 -0.03985 0.03195 0.03256 0.60390 A1 -0.02481 0.01613 0.04664 0.00800 0.15539 A2 -0.02399 0.03800 -0.04529 0.01214 -0.00905 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03517 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01218 0.14956 0.28058 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21371515D-02 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.00028506 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 -0.00329 0.00000 0.00000 0.00000 7.10537 R2 5.35287 -0.00151 -0.00002 -0.00020 -0.00022 5.35266 R3 1.84969 -0.00145 0.00001 0.00000 0.00001 1.84970 R4 1.82013 -0.00000 -0.00000 0.00000 0.00000 1.82013 A1 1.77148 0.00000 -0.00000 0.00005 0.00005 1.77152 A2 2.76460 -0.00077 0.00001 0.00039 0.00040 2.76500 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-7.961288D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.76 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.8326 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9788 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4981 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.3999 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00597655 RMS(Int)= 0.00480969 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00480968 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480968 Iteration 1 RMS(Cart)= 0.00187940 RMS(Int)= 0.00151480 Iteration 2 RMS(Cart)= 0.00059170 RMS(Int)= 0.00167028 Iteration 3 RMS(Cart)= 0.00018637 RMS(Int)= 0.00177508 Iteration 4 RMS(Cart)= 0.00005871 RMS(Int)= 0.00181246 Iteration 5 RMS(Cart)= 0.00001850 RMS(Int)= 0.00182463 Iteration 6 RMS(Cart)= 0.00000583 RMS(Int)= 0.00182850 Iteration 7 RMS(Cart)= 0.00000184 RMS(Int)= 0.00182972 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00183011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018029 -0.000000 -0.495470 2 8 0 -0.025347 -0.000000 3.276280 3 1 0 0.254165 0.000000 2.332684 4 1 0 -0.984855 0.000000 3.192344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.772000 0.000000 3 H 2.837995 0.984124 0.000000 4 H 3.821747 0.963172 1.508040 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 520.8040594 2.4864685 2.4746538 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.7017767836 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 off. Nuclear repulsion after empirical dispersion term = 59.7000098285 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.55D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004229 0.000000 -0.010873 Rot= 1.000000 0.000000 0.000327 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71202872 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051301 0.000000000 0.004897109 2 8 0.001487550 0.000000000 -0.009207206 3 1 -0.001419952 -0.000000000 0.004402730 4 1 -0.000016297 -0.000000000 -0.000092633 ------------------------------------------------------------------- Cartesian Forces: Max 0.009207206 RMS 0.003321382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764121 RMS 0.002544476 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 501 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 R4 A1 R1 0.07256 R2 -0.04681 0.08379 R3 0.09325 -0.04740 0.28852 R4 -0.03985 0.03195 0.03256 0.60390 A1 -0.02481 0.01613 0.04664 0.00800 0.15539 A2 -0.02399 0.03800 -0.04529 0.01214 -0.00905 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03517 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01212 0.01218 0.14956 0.28025 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76577145D-05 EMin= 1.21226469D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684454 RMS(Int)= 0.00002208 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12805 -0.00475 0.00000 0.00000 -0.00000 7.12805 R2 5.36303 -0.00015 0.00000 0.01386 0.01387 5.37690 R3 1.85973 -0.00476 0.00000 -0.01037 -0.01036 1.84937 R4 1.82013 0.00002 0.00000 0.00002 0.00002 1.82015 A1 1.77153 -0.00017 0.00000 0.00017 0.00017 1.77169 A2 2.77031 -0.00004 0.00000 -0.00753 -0.00752 2.76278 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-2.380264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015312 0.000000 -0.495885 2 8 0 -0.025840 0.000000 3.275890 3 1 0 0.257403 -0.000000 2.339130 4 1 0 -0.984882 -0.000000 3.186703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.772000 0.000000 3 H 2.845333 0.978645 0.000000 4 H 3.815999 0.963180 1.503879 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.7338802 2.4865385 2.4746989 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.7172658505 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 off. Nuclear repulsion after empirical dispersion term = 59.7154993427 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004396 0.000000 -0.000715 Rot= 1.000000 0.000000 -0.000307 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71205265 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051880 -0.000000000 0.004834029 2 8 0.000055354 -0.000000000 -0.004831155 3 1 -0.000003514 0.000000000 -0.000003707 4 1 0.000000041 0.000000000 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834029 RMS 0.001973020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003311724 RMS 0.001511883 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6618D-02 Trust test= 1.01D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07254 R2 -0.04676 0.08372 R3 0.09344 -0.04751 0.28951 R4 -0.03983 0.03193 0.03262 0.60390 A1 -0.02476 0.01608 0.04679 0.00800 0.15541 A2 -0.02411 0.03810 -0.04569 0.01213 -0.00909 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03530 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01212 0.01218 0.14954 0.28168 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21187964D-02 Quartic linear search produced a step of -0.00101. Iteration 1 RMS(Cart)= 0.00026348 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12805 -0.00331 0.00000 0.00000 0.00000 7.12805 R2 5.37690 -0.00152 -0.00001 -0.00019 -0.00020 5.37670 R3 1.84937 -0.00146 0.00001 0.00000 0.00001 1.84938 R4 1.82015 0.00000 -0.00000 0.00000 0.00000 1.82015 A1 1.77169 0.00000 -0.00000 0.00005 0.00005 1.77174 A2 2.76278 -0.00078 0.00001 0.00036 0.00037 2.76315 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.054936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.772 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.8453 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9786 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5105 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.2957 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00598758 RMS(Int)= 0.00480810 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00480809 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480809 Iteration 1 RMS(Cart)= 0.00188160 RMS(Int)= 0.00151331 Iteration 2 RMS(Cart)= 0.00059200 RMS(Int)= 0.00166857 Iteration 3 RMS(Cart)= 0.00018634 RMS(Int)= 0.00177316 Iteration 4 RMS(Cart)= 0.00005866 RMS(Int)= 0.00181043 Iteration 5 RMS(Cart)= 0.00001847 RMS(Int)= 0.00182256 Iteration 6 RMS(Cart)= 0.00000581 RMS(Int)= 0.00182642 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00182764 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00182802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018005 0.000000 -0.504252 2 8 0 -0.025934 0.000000 3.279493 3 1 0 0.255238 -0.000000 2.336573 4 1 0 -0.985316 -0.000000 3.194024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.784000 0.000000 3 H 2.850713 0.983948 0.000000 4 H 3.831957 0.963182 1.508043 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 520.3672012 2.4706246 2.4589499 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.5359013434 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 off. Nuclear repulsion after empirical dispersion term = 59.5341463322 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.55D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004209 -0.000000 -0.010876 Rot= 1.000000 -0.000000 0.000324 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71191880 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052119 -0.000000000 0.004923055 2 8 0.001496134 -0.000000000 -0.009232323 3 1 -0.001427757 0.000000000 0.004402033 4 1 -0.000016258 0.000000000 -0.000092764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009232323 RMS 0.003330899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004773585 RMS 0.002551853 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 501 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 R4 A1 R1 0.07254 R2 -0.04676 0.08372 R3 0.09344 -0.04751 0.28951 R4 -0.03983 0.03193 0.03262 0.60390 A1 -0.02476 0.01608 0.04679 0.00800 0.15541 A2 -0.02411 0.03810 -0.04569 0.01213 -0.00909 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03530 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01210 0.01218 0.14954 0.28135 0.60410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76155009D-05 EMin= 1.21036508D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690074 RMS(Int)= 0.00002252 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.15072 -0.00477 0.00000 0.00000 -0.00000 7.15072 R2 5.38707 -0.00015 0.00000 0.01391 0.01392 5.40098 R3 1.85939 -0.00477 0.00000 -0.01035 -0.01034 1.84905 R4 1.82015 0.00002 0.00000 0.00002 0.00002 1.82016 A1 1.77174 -0.00017 0.00000 0.00016 0.00016 1.77191 A2 2.76848 -0.00005 0.00000 -0.00762 -0.00761 2.76087 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.012246 0.001800 NO RMS Displacement 0.006900 0.001200 NO Predicted change in Energy=-2.378052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015266 -0.000000 -0.504654 2 8 0 -0.026444 -0.000000 3.279116 3 1 0 0.258517 0.000000 2.343053 4 1 0 -0.985345 0.000000 3.188323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.784000 0.000000 3 H 2.858078 0.978476 0.000000 4 H 3.826134 0.963190 1.503886 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.2864866 2.4706975 2.4589979 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.5515117292 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 off. Nuclear repulsion after empirical dispersion term = 59.5497571967 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.53D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004425 -0.000000 -0.000693 Rot= 1.000000 -0.000000 -0.000307 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71194271 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052557 0.000000000 0.004859524 2 8 0.000056105 0.000000000 -0.004857220 3 1 -0.000003147 -0.000000000 -0.000003168 4 1 -0.000000401 -0.000000000 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859524 RMS 0.001983547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330437 RMS 0.001520186 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6808D-02 Trust test= 1.01D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07253 R2 -0.04670 0.08361 R3 0.09366 -0.04761 0.29060 R4 -0.03979 0.03189 0.03269 0.60390 A1 -0.02469 0.01603 0.04696 0.00801 0.15542 A2 -0.02425 0.03821 -0.04614 0.01211 -0.00914 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03544 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01210 0.01218 0.14951 0.28285 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20966904D-02 Quartic linear search produced a step of -0.00083. Iteration 1 RMS(Cart)= 0.00023978 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.15072 -0.00333 0.00000 0.00000 0.00000 7.15072 R2 5.40098 -0.00152 -0.00001 -0.00017 -0.00018 5.40080 R3 1.84905 -0.00147 0.00001 0.00000 0.00001 1.84906 R4 1.82016 0.00000 -0.00000 0.00000 0.00000 1.82017 A1 1.77191 0.00000 -0.00000 0.00005 0.00005 1.77195 A2 2.76087 -0.00079 0.00001 0.00033 0.00033 2.76120 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.344769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.784 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.8581 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9785 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5227 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.1861 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00599899 RMS(Int)= 0.00480643 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00480643 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480643 Iteration 1 RMS(Cart)= 0.00188387 RMS(Int)= 0.00151173 Iteration 2 RMS(Cart)= 0.00059231 RMS(Int)= 0.00166678 Iteration 3 RMS(Cart)= 0.00018631 RMS(Int)= 0.00177115 Iteration 4 RMS(Cart)= 0.00005861 RMS(Int)= 0.00180832 Iteration 5 RMS(Cart)= 0.00001844 RMS(Int)= 0.00182040 Iteration 6 RMS(Cart)= 0.00000580 RMS(Int)= 0.00182424 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00182545 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00182584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017950 -0.000000 -0.513022 2 8 0 -0.026534 -0.000000 3.282717 3 1 0 0.256359 0.000000 2.340498 4 1 0 -0.985782 0.000000 3.195645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.796000 0.000000 3 H 2.863462 0.983771 0.000000 4 H 3.842094 0.963191 1.508042 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.9132314 2.4549356 2.4433984 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.3711706600 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 off. Nuclear repulsion after empirical dispersion term = 59.3694275637 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.56D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004187 0.000000 -0.010878 Rot= 1.000000 0.000000 0.000322 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71180835 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052913 0.000000000 0.004944322 2 8 0.001504854 0.000000000 -0.009252533 3 1 -0.001435723 -0.000000000 0.004401065 4 1 -0.000016219 -0.000000000 -0.000092854 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252533 RMS 0.003338695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004783466 RMS 0.002557935 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 501 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 R4 A1 R1 0.07253 R2 -0.04670 0.08361 R3 0.09366 -0.04761 0.29060 R4 -0.03979 0.03189 0.03269 0.60390 A1 -0.02469 0.01603 0.04696 0.00801 0.15542 A2 -0.02425 0.03821 -0.04614 0.01211 -0.00914 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03544 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01208 0.01218 0.14952 0.28252 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.75778896D-05 EMin= 1.20809068D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00698126 RMS(Int)= 0.00002314 Iteration 2 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.17340 -0.00478 0.00000 0.00000 -0.00000 7.17340 R2 5.41116 -0.00016 0.00000 0.01398 0.01399 5.42515 R3 1.85906 -0.00478 0.00000 -0.01034 -0.01033 1.84873 R4 1.82017 0.00002 0.00000 0.00002 0.00002 1.82018 A1 1.77195 -0.00017 0.00000 0.00016 0.00016 1.77211 A2 2.76656 -0.00005 0.00000 -0.00775 -0.00774 2.75882 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.006980 0.001200 NO Predicted change in Energy=-2.376030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015177 0.000000 -0.513406 2 8 0 -0.027068 0.000000 3.282358 3 1 0 0.259700 -0.000000 2.347026 4 1 0 -0.985816 -0.000000 3.189859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.796000 0.000000 3 H 2.870865 0.978306 0.000000 4 H 3.836165 0.963200 1.503887 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.8153384 2.4550132 2.4434509 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.3869152206 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 off. Nuclear repulsion after empirical dispersion term = 59.3851726295 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.54D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004474 0.000000 -0.000662 Rot= 1.000000 0.000000 -0.000308 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71183224 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053202 -0.000000000 0.004880002 2 8 0.000056790 -0.000000000 -0.004878202 3 1 -0.000002776 0.000000000 -0.000002712 4 1 -0.000000811 0.000000000 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004880002 RMS 0.001992012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003345763 RMS 0.001526926 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7099D-02 Trust test= 1.01D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07252 R2 -0.04662 0.08347 R3 0.09392 -0.04769 0.29179 R4 -0.03975 0.03185 0.03280 0.60390 A1 -0.02462 0.01597 0.04715 0.00801 0.15544 A2 -0.02441 0.03832 -0.04663 0.01209 -0.00920 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03560 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.01218 0.14948 0.28411 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20706912D-02 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.00021644 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.17340 -0.00335 0.00000 0.00000 0.00000 7.17340 R2 5.42515 -0.00153 -0.00001 -0.00015 -0.00016 5.42499 R3 1.84873 -0.00147 0.00001 -0.00000 0.00001 1.84874 R4 1.82018 0.00000 -0.00000 0.00000 0.00000 1.82019 A1 1.77211 0.00000 -0.00000 0.00004 0.00004 1.77215 A2 2.75882 -0.00080 0.00001 0.00029 0.00030 2.75912 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.640780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.796 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.8709 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9783 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5345 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.0687 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00601094 RMS(Int)= 0.00480467 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00480466 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480466 Iteration 1 RMS(Cart)= 0.00188621 RMS(Int)= 0.00151007 Iteration 2 RMS(Cart)= 0.00059261 RMS(Int)= 0.00166489 Iteration 3 RMS(Cart)= 0.00018627 RMS(Int)= 0.00176902 Iteration 4 RMS(Cart)= 0.00005856 RMS(Int)= 0.00180607 Iteration 5 RMS(Cart)= 0.00001841 RMS(Int)= 0.00181811 Iteration 6 RMS(Cart)= 0.00000579 RMS(Int)= 0.00182193 Iteration 7 RMS(Cart)= 0.00000182 RMS(Int)= 0.00182314 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00182352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017854 0.000000 -0.521776 2 8 0 -0.027155 0.000000 3.285958 3 1 0 0.257550 -0.000000 2.344473 4 1 0 -0.986256 -0.000000 3.197183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.808000 0.000000 3 H 2.876254 0.983591 0.000000 4 H 3.852129 0.963201 1.508035 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.4354641 2.4394012 2.4279987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.2075882957 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 off. Nuclear repulsion after empirical dispersion term = 59.2058570800 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.57D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004167 -0.000000 -0.010881 Rot= 1.000000 -0.000000 0.000319 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71169751 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053673 -0.000000000 0.004960529 2 8 0.001513784 -0.000000000 -0.009267249 3 1 -0.001443972 0.000000000 0.004399621 4 1 -0.000016140 0.000000000 -0.000092900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009267249 RMS 0.003344570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004794458 RMS 0.002562577 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 501 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 R4 A1 R1 0.07252 R2 -0.04662 0.08347 R3 0.09392 -0.04769 0.29179 R4 -0.03975 0.03185 0.03280 0.60390 A1 -0.02462 0.01597 0.04715 0.00801 0.15544 A2 -0.02441 0.03832 -0.04663 0.01209 -0.00920 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03560 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01205 0.01218 0.14948 0.28378 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.75388563D-05 EMin= 1.20542463D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00708178 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19608 -0.00479 0.00000 0.00000 -0.00000 7.19608 R2 5.43533 -0.00017 0.00000 0.01407 0.01408 5.44941 R3 1.85872 -0.00479 0.00000 -0.01033 -0.01031 1.84840 R4 1.82019 0.00002 0.00000 0.00002 0.00002 1.82020 A1 1.77216 -0.00017 0.00000 0.00015 0.00015 1.77231 A2 2.76450 -0.00006 0.00000 -0.00790 -0.00790 2.75661 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.012449 0.001800 NO RMS Displacement 0.007080 0.001200 NO Predicted change in Energy=-2.373902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015038 -0.000000 -0.522138 2 8 0 -0.027716 -0.000000 3.285622 3 1 0 0.260968 0.000000 2.351061 4 1 0 -0.986296 0.000000 3.191294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.808000 0.000000 3 H 2.883704 0.978132 0.000000 4 H 3.846069 0.963210 1.503881 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.3152216 2.4394847 2.4280569 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.2234759017 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 off. Nuclear repulsion after empirical dispersion term = 59.2217452143 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.54D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004539 -0.000000 -0.000624 Rot= 1.000000 -0.000000 -0.000310 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71172138 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053809 0.000000000 0.004895229 2 8 0.000057413 0.000000000 -0.004893840 3 1 -0.000002449 -0.000000000 -0.000002360 4 1 -0.000001155 -0.000000000 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895229 RMS 0.001998315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357544 RMS 0.001532027 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7473D-02 Trust test= 1.01D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07252 R2 -0.04653 0.08330 R3 0.09419 -0.04775 0.29308 R4 -0.03969 0.03179 0.03292 0.60390 A1 -0.02454 0.01590 0.04737 0.00802 0.15546 A2 -0.02458 0.03844 -0.04717 0.01206 -0.00926 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03578 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01204 0.01218 0.14944 0.28547 0.60412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20410184D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00019575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19608 -0.00336 0.00000 0.00000 0.00000 7.19608 R2 5.44941 -0.00153 -0.00001 -0.00014 -0.00015 5.44927 R3 1.84840 -0.00147 0.00001 -0.00000 0.00001 1.84841 R4 1.82020 0.00000 -0.00000 0.00000 0.00000 1.82021 A1 1.77231 0.00000 -0.00000 0.00004 0.00004 1.77235 A2 2.75661 -0.00080 0.00000 0.00026 0.00027 2.75687 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.923574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.808 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.8837 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9781 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5458 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.9419 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00602353 RMS(Int)= 0.00480278 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00480277 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480277 Iteration 1 RMS(Cart)= 0.00188865 RMS(Int)= 0.00150828 Iteration 2 RMS(Cart)= 0.00059291 RMS(Int)= 0.00166286 Iteration 3 RMS(Cart)= 0.00018622 RMS(Int)= 0.00176674 Iteration 4 RMS(Cart)= 0.00005849 RMS(Int)= 0.00180367 Iteration 5 RMS(Cart)= 0.00001837 RMS(Int)= 0.00181566 Iteration 6 RMS(Cart)= 0.00000577 RMS(Int)= 0.00181946 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00182066 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00182104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017709 -0.000000 -0.530510 2 8 0 -0.027798 -0.000000 3.289218 3 1 0 0.258822 0.000000 2.348506 4 1 0 -0.986740 0.000000 3.198624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.820000 0.000000 3 H 2.889096 0.983407 0.000000 4 H 3.862041 0.963212 1.508020 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.9292591 2.4240204 2.4127500 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.0451528164 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 off. Nuclear repulsion after empirical dispersion term = 59.0434334433 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.57D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004150 0.000000 -0.010886 Rot= 1.000000 0.000000 0.000317 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71158638 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054385 0.000000000 0.004971546 2 8 0.001522974 0.000000000 -0.009276148 3 1 -0.001452602 -0.000000000 0.004397508 4 1 -0.000015988 -0.000000000 -0.000092907 ------------------------------------------------------------------- Cartesian Forces: Max 0.009276148 RMS 0.003348415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004801697 RMS 0.002565700 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 501 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 R4 A1 R1 0.07252 R2 -0.04653 0.08330 R3 0.09419 -0.04775 0.29308 R4 -0.03969 0.03179 0.03292 0.60390 A1 -0.02454 0.01590 0.04737 0.00802 0.15546 A2 -0.02458 0.03844 -0.04717 0.01206 -0.00926 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03578 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01202 0.01218 0.14944 0.28514 0.60411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.74921655D-05 EMin= 1.20238640D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00719615 RMS(Int)= 0.00002481 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 -0.00480 0.00000 0.00000 -0.00000 7.21875 R2 5.45960 -0.00017 0.00000 0.01417 0.01418 5.47378 R3 1.85837 -0.00479 0.00000 -0.01031 -0.01030 1.84807 R4 1.82021 0.00002 0.00000 0.00002 0.00002 1.82022 A1 1.77235 -0.00017 0.00000 0.00015 0.00015 1.77250 A2 2.76229 -0.00006 0.00000 -0.00808 -0.00808 2.75421 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.012577 0.001800 NO RMS Displacement 0.007194 0.001200 NO Predicted change in Energy=-2.371368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014843 0.000000 -0.530848 2 8 0 -0.028391 0.000000 3.288907 3 1 0 0.262329 -0.000000 2.355162 4 1 0 -0.986787 -0.000000 3.192616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.820000 0.000000 3 H 2.896602 0.977956 0.000000 4 H 3.855833 0.963221 1.503868 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.7834543 2.4241106 2.4128145 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 59.0611873488 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 off. Nuclear repulsion after empirical dispersion term = 59.0594685251 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.55D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004615 0.000000 -0.000581 Rot= 1.000000 0.000000 -0.000312 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71161022 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054367 -0.000000000 0.004905239 2 8 0.000057982 -0.000000000 -0.004904152 3 1 -0.000002209 0.000000000 -0.000002118 4 1 -0.000001406 0.000000000 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905239 RMS 0.002002465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003365802 RMS 0.001535499 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7906D-02 Trust test= 1.01D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07250 R2 -0.04642 0.08312 R3 0.09448 -0.04781 0.29448 R4 -0.03963 0.03173 0.03306 0.60389 A1 -0.02446 0.01583 0.04760 0.00802 0.15548 A2 -0.02476 0.03857 -0.04776 0.01203 -0.00932 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03597 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01201 0.01218 0.14939 0.28693 0.60412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20082499D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00017971 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 -0.00337 0.00000 0.00000 0.00000 7.21875 R2 5.47378 -0.00153 -0.00001 -0.00013 -0.00013 5.47365 R3 1.84807 -0.00147 0.00000 -0.00000 0.00000 1.84807 R4 1.82022 0.00000 -0.00000 0.00000 0.00000 1.82023 A1 1.77250 0.00000 -0.00000 0.00004 0.00004 1.77254 A2 2.75421 -0.00081 0.00000 0.00024 0.00024 2.75446 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.177432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.82 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.8966 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.978 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5566 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.8048 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603681 RMS(Int)= 0.00480076 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00480075 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00480075 Iteration 1 RMS(Cart)= 0.00189119 RMS(Int)= 0.00150637 Iteration 2 RMS(Cart)= 0.00059320 RMS(Int)= 0.00166069 Iteration 3 RMS(Cart)= 0.00018615 RMS(Int)= 0.00176430 Iteration 4 RMS(Cart)= 0.00005842 RMS(Int)= 0.00180110 Iteration 5 RMS(Cart)= 0.00001834 RMS(Int)= 0.00181304 Iteration 6 RMS(Cart)= 0.00000576 RMS(Int)= 0.00181682 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00181801 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00181839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017510 0.000000 -0.539224 2 8 0 -0.028467 0.000000 3.292500 3 1 0 0.260184 -0.000000 2.352604 4 1 0 -0.987234 -0.000000 3.199958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.832000 0.000000 3 H 2.901993 0.983221 0.000000 4 H 3.871820 0.963223 1.507998 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.3924329 2.4087917 2.3976506 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.8838569583 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 off. Nuclear repulsion after empirical dispersion term = 58.8821493884 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.58D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004137 -0.000000 -0.010892 Rot= 1.000000 -0.000000 0.000315 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71147508 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055038 -0.000000000 0.004977513 2 8 0.001532444 -0.000000000 -0.009279212 3 1 -0.001461673 0.000000000 0.004394578 4 1 -0.000015734 0.000000000 -0.000092879 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279212 RMS 0.003350230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805223 RMS 0.002567307 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 501 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 R4 A1 R1 0.07250 R2 -0.04642 0.08312 R3 0.09448 -0.04781 0.29448 R4 -0.03963 0.03173 0.03306 0.60389 A1 -0.02446 0.01583 0.04760 0.00802 0.15548 A2 -0.02476 0.03857 -0.04776 0.01203 -0.00932 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03597 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01199 0.01218 0.14939 0.28659 0.60412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.74319533D-05 EMin= 1.19903160D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00731679 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.24143 -0.00481 0.00000 0.00000 -0.00000 7.24143 R2 5.48397 -0.00017 0.00000 0.01428 0.01430 5.49827 R3 1.85802 -0.00479 0.00000 -0.01030 -0.01029 1.84773 R4 1.82023 0.00002 0.00000 0.00002 0.00002 1.82024 A1 1.77254 -0.00017 0.00000 0.00014 0.00014 1.77268 A2 2.75990 -0.00007 0.00000 -0.00827 -0.00827 2.75164 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.012712 0.001800 NO RMS Displacement 0.007315 0.001200 NO Predicted change in Energy=-2.368145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014591 -0.000000 -0.539535 2 8 0 -0.029094 -0.000000 3.292215 3 1 0 0.263783 0.000000 2.359331 4 1 0 -0.987287 0.000000 3.193827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.831999 0.000000 3 H 2.909557 0.977778 0.000000 4 H 3.865456 0.963232 1.503848 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.2201376 2.4088888 2.3977217 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.9000366778 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 off. Nuclear repulsion after empirical dispersion term = 58.8983296781 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.56D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004696 -0.000000 -0.000537 Rot= 1.000000 -0.000000 -0.000315 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71149890 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054871 0.000000000 0.004910340 2 8 0.000058508 0.000000000 -0.004909437 3 1 -0.000002094 -0.000000000 -0.000001981 4 1 -0.000001544 -0.000000000 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910340 RMS 0.002004588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370744 RMS 0.001537437 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8365D-02 Trust test= 1.01D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07248 R2 -0.04630 0.08291 R3 0.09477 -0.04787 0.29596 R4 -0.03956 0.03166 0.03322 0.60389 A1 -0.02437 0.01575 0.04785 0.00803 0.15550 A2 -0.02495 0.03870 -0.04838 0.01200 -0.00940 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03618 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.01218 0.14934 0.28847 0.60413 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19733121D-02 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.00017002 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.24143 -0.00337 0.00000 0.00000 0.00000 7.24143 R2 5.49827 -0.00153 -0.00000 -0.00012 -0.00013 5.49814 R3 1.84773 -0.00147 0.00000 -0.00000 0.00000 1.84773 R4 1.82024 0.00000 -0.00000 0.00000 0.00000 1.82025 A1 1.77268 0.00000 -0.00000 0.00004 0.00004 1.77272 A2 2.75164 -0.00082 0.00000 0.00023 0.00023 2.75187 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.386895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.832 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9096 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9778 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5669 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.6573 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00605077 RMS(Int)= 0.00479860 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00479860 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00479860 Iteration 1 RMS(Cart)= 0.00189384 RMS(Int)= 0.00150434 Iteration 2 RMS(Cart)= 0.00059350 RMS(Int)= 0.00165837 Iteration 3 RMS(Cart)= 0.00018608 RMS(Int)= 0.00176169 Iteration 4 RMS(Cart)= 0.00005835 RMS(Int)= 0.00179836 Iteration 5 RMS(Cart)= 0.00001830 RMS(Int)= 0.00181024 Iteration 6 RMS(Cart)= 0.00000574 RMS(Int)= 0.00181400 Iteration 7 RMS(Cart)= 0.00000180 RMS(Int)= 0.00181519 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00181556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.017258 -0.000000 -0.547917 2 8 0 -0.029161 -0.000000 3.295802 3 1 0 0.261634 0.000000 2.356767 4 1 0 -0.987737 0.000000 3.201186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.844000 0.000000 3 H 2.914945 0.983031 0.000000 4 H 3.881467 0.963234 1.507969 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.8255121 2.3937129 2.3826986 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.7236871699 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 off. Nuclear repulsion after empirical dispersion term = 58.7219913641 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.59D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004130 0.000000 -0.010901 Rot= 1.000000 0.000000 0.000313 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71136374 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055621 0.000000000 0.004978833 2 8 0.001542187 0.000000000 -0.009276744 3 1 -0.001471208 -0.000000000 0.004390737 4 1 -0.000015359 -0.000000000 -0.000092826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009276744 RMS 0.003350125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805276 RMS 0.002567484 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 501 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 R4 A1 R1 0.07248 R2 -0.04630 0.08291 R3 0.09477 -0.04787 0.29596 R4 -0.03956 0.03166 0.03322 0.60389 A1 -0.02437 0.01575 0.04785 0.00803 0.15550 A2 -0.02495 0.03870 -0.04838 0.01200 -0.00940 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03618 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01195 0.01218 0.14935 0.28813 0.60412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.73533607D-05 EMin= 1.19545109D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00743533 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.26411 -0.00481 0.00000 0.00000 -0.00000 7.26411 R2 5.50845 -0.00017 0.00000 0.01439 0.01440 5.52285 R3 1.85766 -0.00479 0.00000 -0.01028 -0.01027 1.84739 R4 1.82025 0.00002 0.00000 0.00002 0.00002 1.82027 A1 1.77272 -0.00017 0.00000 0.00013 0.00013 1.77285 A2 2.75735 -0.00007 0.00000 -0.00846 -0.00845 2.74890 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.012845 0.001800 NO RMS Displacement 0.007433 0.001200 NO Predicted change in Energy=-2.364008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014288 0.000000 -0.548203 2 8 0 -0.029821 0.000000 3.295544 3 1 0 0.265322 -0.000000 2.363564 4 1 0 -0.987796 -0.000000 3.194933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.843999 0.000000 3 H 2.922568 0.977597 0.000000 4 H 3.874950 0.963243 1.503822 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 516.6282125 2.3938166 2.3827759 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.7400046712 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 off. Nuclear repulsion after empirical dispersion term = 58.7383094575 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.56D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004774 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000317 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71138751 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055315 -0.000000000 0.004911090 2 8 0.000059004 -0.000000000 -0.004910262 3 1 -0.000002135 0.000000000 -0.000001936 4 1 -0.000001555 0.000000000 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911090 RMS 0.002004911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372747 RMS 0.001538014 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-05 DEPred=-2.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8817D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07243 R2 -0.04617 0.08270 R3 0.09505 -0.04793 0.29750 R4 -0.03948 0.03159 0.03338 0.60389 A1 -0.02428 0.01568 0.04811 0.00803 0.15552 A2 -0.02515 0.03883 -0.04903 0.01197 -0.00947 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03639 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.01218 0.14929 0.29008 0.60414 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19374326D-02 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00016795 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.26411 -0.00337 0.00000 0.00000 0.00000 7.26411 R2 5.52285 -0.00153 -0.00000 -0.00012 -0.00012 5.52273 R3 1.84739 -0.00147 0.00000 -0.00000 0.00000 1.84739 R4 1.82027 0.00000 -0.00000 0.00000 0.00000 1.82027 A1 1.77285 0.00000 -0.00000 0.00004 0.00004 1.77289 A2 2.74890 -0.00082 0.00000 0.00022 0.00023 2.74913 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.535021D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.844 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9226 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9776 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5767 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.5003 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00606535 RMS(Int)= 0.00479632 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00479631 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00479631 Iteration 1 RMS(Cart)= 0.00189657 RMS(Int)= 0.00150219 Iteration 2 RMS(Cart)= 0.00059379 RMS(Int)= 0.00165593 Iteration 3 RMS(Cart)= 0.00018599 RMS(Int)= 0.00175894 Iteration 4 RMS(Cart)= 0.00005827 RMS(Int)= 0.00179547 Iteration 5 RMS(Cart)= 0.00001825 RMS(Int)= 0.00180729 Iteration 6 RMS(Cart)= 0.00000572 RMS(Int)= 0.00181103 Iteration 7 RMS(Cart)= 0.00000179 RMS(Int)= 0.00181220 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00181257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016958 0.000000 -0.556591 2 8 0 -0.029879 0.000000 3.299124 3 1 0 0.263163 -0.000000 2.360988 4 1 0 -0.988248 -0.000000 3.202318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.856000 0.000000 3 H 2.927949 0.982839 0.000000 4 H 3.890995 0.963246 1.507935 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.2317509 2.3787814 2.3678913 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.5646237896 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 off. Nuclear repulsion after empirical dispersion term = 58.5629397105 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.59D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004129 0.000000 -0.010913 Rot= 1.000000 0.000000 0.000312 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71125242 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056127 -0.000000000 0.004976144 2 8 0.001552164 -0.000000000 -0.009269345 3 1 -0.001481187 0.000000000 0.004385965 4 1 -0.000014850 0.000000000 -0.000092764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269345 RMS 0.003348315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004802277 RMS 0.002566394 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 501 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 R4 A1 R1 0.07243 R2 -0.04617 0.08270 R3 0.09505 -0.04793 0.29750 R4 -0.03948 0.03159 0.03338 0.60389 A1 -0.02428 0.01568 0.04811 0.00803 0.15552 A2 -0.02515 0.03883 -0.04903 0.01197 -0.00947 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03639 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01192 0.01218 0.14930 0.28974 0.60413 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.72531070D-05 EMin= 1.19176634D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754325 RMS(Int)= 0.00002762 Iteration 2 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.28678 -0.00480 0.00000 0.00000 -0.00000 7.28678 R2 5.53302 -0.00017 0.00000 0.01449 0.01451 5.54753 R3 1.85730 -0.00479 0.00000 -0.01026 -0.01025 1.84705 R4 1.82027 0.00002 0.00000 0.00002 0.00002 1.82029 A1 1.77289 -0.00017 0.00000 0.00012 0.00012 1.77302 A2 2.75464 -0.00007 0.00000 -0.00863 -0.00862 2.74602 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.012966 0.001800 NO RMS Displacement 0.007541 0.001200 NO Predicted change in Energy=-2.358809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013943 -0.000000 -0.556854 2 8 0 -0.030570 -0.000000 3.298888 3 1 0 0.266931 0.000000 2.367849 4 1 0 -0.988310 0.000000 3.195955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.855999 0.000000 3 H 2.935625 0.977415 0.000000 4 H 3.884339 0.963255 1.503792 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 516.0132701 2.3788906 2.3679739 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.5810664556 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 off. Nuclear repulsion after empirical dispersion term = 58.5793829930 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.57D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004843 -0.000000 -0.000454 Rot= 1.000000 -0.000000 -0.000319 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71127614 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055695 0.000000000 0.004908251 2 8 0.000059483 0.000000000 -0.004907402 3 1 -0.000002351 -0.000000000 -0.000001955 4 1 -0.000001436 -0.000000000 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908251 RMS 0.002003750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372322 RMS 0.001537467 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-05 DEPred=-2.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9226D-02 Trust test= 1.01D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07236 R2 -0.04603 0.08250 R3 0.09531 -0.04799 0.29906 R4 -0.03941 0.03152 0.03354 0.60389 A1 -0.02419 0.01560 0.04836 0.00804 0.15554 A2 -0.02533 0.03897 -0.04969 0.01193 -0.00954 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03661 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.01218 0.14925 0.29173 0.60414 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19020449D-02 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00017413 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.28678 -0.00337 0.00000 0.00000 0.00000 7.28678 R2 5.54753 -0.00153 -0.00000 -0.00013 -0.00013 5.54740 R3 1.84705 -0.00147 0.00000 -0.00000 0.00000 1.84705 R4 1.82029 0.00000 -0.00000 0.00000 0.00000 1.82029 A1 1.77302 0.00000 -0.00000 0.00004 0.00004 1.77306 A2 2.74602 -0.00083 0.00000 0.00023 0.00023 2.74626 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.603332D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.856 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9356 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9774 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5863 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.3356 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00608042 RMS(Int)= 0.00479393 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00479392 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00479392 Iteration 1 RMS(Cart)= 0.00189936 RMS(Int)= 0.00149994 Iteration 2 RMS(Cart)= 0.00059407 RMS(Int)= 0.00165337 Iteration 3 RMS(Cart)= 0.00018590 RMS(Int)= 0.00175607 Iteration 4 RMS(Cart)= 0.00005818 RMS(Int)= 0.00179244 Iteration 5 RMS(Cart)= 0.00001821 RMS(Int)= 0.00180420 Iteration 6 RMS(Cart)= 0.00000570 RMS(Int)= 0.00180792 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00180909 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00180945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016620 -0.000000 -0.565252 2 8 0 -0.030617 -0.000000 3.302460 3 1 0 0.264755 0.000000 2.365257 4 1 0 -0.988765 0.000000 3.203373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.868000 0.000000 3 H 2.940995 0.982646 0.000000 4 H 3.900427 0.963258 1.507896 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 516.6169019 2.3639937 2.3532256 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.4066418167 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 off. Nuclear repulsion after empirical dispersion term = 58.4049694301 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.60D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004134 0.000000 -0.010927 Rot= 1.000000 0.000000 0.000311 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71114122 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056552 -0.000000000 0.004970256 2 8 0.001562308 0.000000000 -0.009257865 3 1 -0.001491548 -0.000000000 0.004380315 4 1 -0.000014207 -0.000000000 -0.000092706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257865 RMS 0.003345098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004796791 RMS 0.002564263 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 501 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 R4 A1 R1 0.07236 R2 -0.04603 0.08250 R3 0.09531 -0.04799 0.29906 R4 -0.03941 0.03152 0.03354 0.60389 A1 -0.02419 0.01560 0.04836 0.00804 0.15554 A2 -0.02533 0.03897 -0.04969 0.01193 -0.00954 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03661 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01188 0.01218 0.14925 0.29138 0.60414 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.71299484D-05 EMin= 1.18812009D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00763275 RMS(Int)= 0.00002838 Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.30946 -0.00480 0.00000 0.00000 -0.00000 7.30946 R2 5.55767 -0.00017 0.00000 0.01457 0.01459 5.57226 R3 1.85693 -0.00479 0.00000 -0.01024 -0.01023 1.84671 R4 1.82029 0.00002 0.00000 0.00002 0.00002 1.82031 A1 1.77306 -0.00017 0.00000 0.00012 0.00012 1.77318 A2 2.75181 -0.00007 0.00000 -0.00876 -0.00876 2.74306 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.013068 0.001800 NO RMS Displacement 0.007630 0.001200 NO Predicted change in Energy=-2.352501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013568 0.000000 -0.565495 2 8 0 -0.031335 0.000000 3.302244 3 1 0 0.268587 -0.000000 2.372172 4 1 0 -0.988827 -0.000000 3.196917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.867999 0.000000 3 H 2.948715 0.977234 0.000000 4 H 3.893654 0.963268 1.503761 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.3830904 2.3641072 2.3533123 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.4231928327 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 off. Nuclear repulsion after empirical dispersion term = 58.4215210908 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.58D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004896 0.000000 -0.000421 Rot= 1.000000 0.000000 -0.000320 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71116487 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056011 -0.000000000 0.004902709 2 8 0.000059953 -0.000000000 -0.004901770 3 1 -0.000002745 0.000000000 -0.000002010 4 1 -0.000001197 0.000000000 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902709 RMS 0.002001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370067 RMS 0.001536074 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-05 DEPred=-2.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9558D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07227 R2 -0.04588 0.08230 R3 0.09553 -0.04806 0.30061 R4 -0.03934 0.03146 0.03369 0.60388 A1 -0.02410 0.01553 0.04861 0.00805 0.15556 A2 -0.02551 0.03911 -0.05033 0.01190 -0.00961 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03682 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.01218 0.14920 0.29339 0.60415 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18686322D-02 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00018835 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.30946 -0.00337 0.00000 0.00000 0.00000 7.30946 R2 5.57226 -0.00153 -0.00000 -0.00014 -0.00014 5.57212 R3 1.84671 -0.00146 0.00000 -0.00000 0.00000 1.84671 R4 1.82031 0.00000 -0.00000 0.00000 0.00000 1.82032 A1 1.77318 0.00000 -0.00000 0.00004 0.00004 1.77322 A2 2.74306 -0.00083 0.00000 0.00025 0.00025 2.74331 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.575085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.868 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9487 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9772 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5956 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.1655 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00609583 RMS(Int)= 0.00479146 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00479146 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00479146 Iteration 1 RMS(Cart)= 0.00190219 RMS(Int)= 0.00149762 Iteration 2 RMS(Cart)= 0.00059434 RMS(Int)= 0.00165073 Iteration 3 RMS(Cart)= 0.00018579 RMS(Int)= 0.00175311 Iteration 4 RMS(Cart)= 0.00005809 RMS(Int)= 0.00178932 Iteration 5 RMS(Cart)= 0.00001816 RMS(Int)= 0.00180102 Iteration 6 RMS(Cart)= 0.00000568 RMS(Int)= 0.00180471 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00180587 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00180624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.016257 0.000000 -0.573903 2 8 0 -0.031368 0.000000 3.305805 3 1 0 0.266388 -0.000000 2.369559 4 1 0 -0.989283 -0.000000 3.204377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.880000 0.000000 3 H 2.954070 0.982454 0.000000 4 H 3.909796 0.963270 1.507856 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.9886940 2.3493463 2.3386980 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.2497123645 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 off. Nuclear repulsion after empirical dispersion term = 58.2480516401 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004146 -0.000000 -0.010945 Rot= 1.000000 -0.000000 0.000310 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71103017 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056898 -0.000000000 0.004962070 2 8 0.001572529 -0.000000000 -0.009243318 3 1 -0.001502189 0.000000000 0.004373916 4 1 -0.000013443 0.000000000 -0.000092668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243318 RMS 0.003340829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004789471 RMS 0.002561354 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 501 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 R4 A1 R1 0.07227 R2 -0.04588 0.08230 R3 0.09553 -0.04806 0.30061 R4 -0.03934 0.03146 0.03369 0.60388 A1 -0.02410 0.01553 0.04861 0.00805 0.15556 A2 -0.02551 0.03911 -0.05033 0.01190 -0.00961 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03682 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01185 0.01218 0.14921 0.29303 0.60415 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.69849734D-05 EMin= 1.18466100D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00769774 RMS(Int)= 0.00002895 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00479 0.00000 0.00000 -0.00000 7.33214 R2 5.58238 -0.00017 0.00000 0.01464 0.01465 5.59704 R3 1.85657 -0.00479 0.00000 -0.01022 -0.01020 1.84637 R4 1.82032 0.00002 0.00000 0.00002 0.00002 1.82034 A1 1.77322 -0.00017 0.00000 0.00012 0.00012 1.77334 A2 2.74890 -0.00007 0.00000 -0.00886 -0.00886 2.74005 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.013143 0.001800 NO RMS Displacement 0.007695 0.001200 NO Predicted change in Energy=-2.345153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013181 -0.000000 -0.574132 2 8 0 -0.032108 -0.000000 3.305604 3 1 0 0.270264 0.000000 2.376514 4 1 0 -0.989343 0.000000 3.197852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.879999 0.000000 3 H 2.961823 0.977055 0.000000 4 H 3.902937 0.963280 1.503731 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.7468700 2.3494622 2.3387873 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.2663522829 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 off. Nuclear repulsion after empirical dispersion term = 58.2646922355 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.58D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004930 -0.000000 -0.000397 Rot= 1.000000 -0.000000 -0.000320 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71105374 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056266 0.000000000 0.004895383 2 8 0.000060419 0.000000000 -0.004894314 3 1 -0.000003293 -0.000000000 -0.000002066 4 1 -0.000000860 -0.000000000 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895383 RMS 0.001998456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003366597 RMS 0.001534122 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-05 DEPred=-2.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9788D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07216 R2 -0.04574 0.08212 R3 0.09572 -0.04814 0.30209 R4 -0.03928 0.03140 0.03383 0.60388 A1 -0.02403 0.01546 0.04884 0.00805 0.15558 A2 -0.02568 0.03924 -0.05096 0.01187 -0.00968 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03703 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.01218 0.14916 0.29501 0.60416 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18385193D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00020932 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00337 0.00000 0.00000 0.00000 7.33214 R2 5.59704 -0.00152 -0.00001 -0.00016 -0.00016 5.59687 R3 1.84637 -0.00146 0.00000 -0.00000 0.00000 1.84637 R4 1.82034 0.00000 -0.00000 0.00000 0.00000 1.82034 A1 1.77334 0.00000 -0.00000 0.00004 0.00004 1.77339 A2 2.74005 -0.00084 0.00000 0.00028 0.00028 2.74033 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.441735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.88 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9618 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9771 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.605 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.9931 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00611137 RMS(Int)= 0.00478895 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00478894 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00478894 Iteration 1 RMS(Cart)= 0.00190502 RMS(Int)= 0.00149527 Iteration 2 RMS(Cart)= 0.00059460 RMS(Int)= 0.00164806 Iteration 3 RMS(Cart)= 0.00018568 RMS(Int)= 0.00175010 Iteration 4 RMS(Cart)= 0.00005799 RMS(Int)= 0.00178616 Iteration 5 RMS(Cart)= 0.00001811 RMS(Int)= 0.00179779 Iteration 6 RMS(Cart)= 0.00000566 RMS(Int)= 0.00180146 Iteration 7 RMS(Cart)= 0.00000177 RMS(Int)= 0.00180261 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00180297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015883 -0.000000 -0.582551 2 8 0 -0.032126 -0.000000 3.309153 3 1 0 0.268036 0.000000 2.373876 4 1 0 -0.989800 0.000000 3.205360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.892000 0.000000 3 H 2.967160 0.982263 0.000000 4 H 3.919141 0.963282 1.507819 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.3560132 2.3348354 2.3243051 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.0938047430 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 off. Nuclear repulsion after empirical dispersion term = 58.0921556543 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004163 0.000000 -0.010964 Rot= 1.000000 0.000000 0.000309 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71091930 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057168 0.000000000 0.004952482 2 8 0.001582724 0.000000000 -0.009226769 3 1 -0.001512972 -0.000000000 0.004366948 4 1 -0.000012584 -0.000000000 -0.000092661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009226769 RMS 0.003335874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004783466 RMS 0.002557943 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 501 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 R4 A1 R1 0.07216 R2 -0.04574 0.08212 R3 0.09572 -0.04814 0.30209 R4 -0.03928 0.03140 0.03383 0.60388 A1 -0.02403 0.01546 0.04884 0.00805 0.15558 A2 -0.02568 0.03924 -0.05096 0.01187 -0.00968 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03703 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01182 0.01218 0.14917 0.29464 0.60415 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68215096D-05 EMin= 1.18152309D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00773480 RMS(Int)= 0.00002930 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.35481 -0.00478 0.00000 0.00000 -0.00000 7.35481 R2 5.60712 -0.00017 0.00000 0.01467 0.01469 5.62181 R3 1.85621 -0.00478 0.00000 -0.01019 -0.01017 1.84603 R4 1.82034 0.00002 0.00000 0.00002 0.00002 1.82036 A1 1.77339 -0.00017 0.00000 0.00012 0.00012 1.77351 A2 2.74596 -0.00007 0.00000 -0.00892 -0.00891 2.73705 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.013188 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-2.336938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012797 0.000000 -0.582771 2 8 0 -0.032882 0.000000 3.308961 3 1 0 0.271932 -0.000000 2.380855 4 1 0 -0.989854 -0.000000 3.198793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.891999 0.000000 3 H 2.974933 0.976879 0.000000 4 H 3.912229 0.963292 1.503705 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.1141725 2.3349519 2.3243952 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 58.1105134659 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 off. Nuclear repulsion after empirical dispersion term = 58.1088650912 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.59D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004942 0.000000 -0.000382 Rot= 1.000000 0.000000 -0.000319 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71094279 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056468 -0.000000000 0.004887126 2 8 0.000060880 -0.000000000 -0.004885919 3 1 -0.000003948 0.000000000 -0.000002097 4 1 -0.000000463 0.000000000 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004887126 RMS 0.001995059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003362484 RMS 0.001531877 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-05 DEPred=-2.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9900D-02 Trust test= 1.01D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07203 R2 -0.04559 0.08196 R3 0.09587 -0.04823 0.30349 R4 -0.03923 0.03135 0.03394 0.60388 A1 -0.02396 0.01541 0.04904 0.00806 0.15560 A2 -0.02582 0.03937 -0.05154 0.01185 -0.00974 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03723 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01218 0.14913 0.29657 0.60417 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18126652D-02 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00023472 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.35481 -0.00336 0.00000 0.00000 0.00000 7.35481 R2 5.62181 -0.00152 -0.00001 -0.00018 -0.00018 5.62163 R3 1.84603 -0.00145 0.00001 -0.00000 0.00000 1.84604 R4 1.82036 0.00000 -0.00000 0.00000 0.00000 1.82036 A1 1.77351 0.00000 -0.00000 0.00005 0.00005 1.77355 A2 2.73705 -0.00084 0.00000 0.00032 0.00032 2.73737 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.209946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.892 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.9749 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9769 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6145 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.8213 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612685 RMS(Int)= 0.00478643 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00478642 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00478642 Iteration 1 RMS(Cart)= 0.00190782 RMS(Int)= 0.00149292 Iteration 2 RMS(Cart)= 0.00059485 RMS(Int)= 0.00164538 Iteration 3 RMS(Cart)= 0.00018556 RMS(Int)= 0.00174710 Iteration 4 RMS(Cart)= 0.00005789 RMS(Int)= 0.00178300 Iteration 5 RMS(Cart)= 0.00001806 RMS(Int)= 0.00179457 Iteration 6 RMS(Cart)= 0.00000564 RMS(Int)= 0.00179821 Iteration 7 RMS(Cart)= 0.00000176 RMS(Int)= 0.00179935 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00179971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015515 0.000000 -0.591202 2 8 0 -0.032883 0.000000 3.312498 3 1 0 0.269674 -0.000000 2.378190 4 1 0 -0.990312 -0.000000 3.206352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.904000 0.000000 3 H 2.980249 0.982075 0.000000 4 H 3.928498 0.963294 1.507785 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.7278663 2.3204572 2.3100432 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.9388888907 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 off. Nuclear repulsion after empirical dispersion term = 57.9372514146 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.62D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004182 -0.000000 -0.010984 Rot= 1.000000 -0.000000 0.000309 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71080863 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057373 -0.000000000 0.004942286 2 8 0.001592788 -0.000000000 -0.009209223 3 1 -0.001523740 0.000000000 0.004359627 4 1 -0.000011675 0.000000000 -0.000092691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009209223 RMS 0.003330579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004778837 RMS 0.002554284 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 501 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 R4 A1 R1 0.07203 R2 -0.04559 0.08196 R3 0.09587 -0.04823 0.30349 R4 -0.03923 0.03135 0.03394 0.60388 A1 -0.02396 0.01541 0.04904 0.00806 0.15560 A2 -0.02582 0.03937 -0.05154 0.01185 -0.00974 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03723 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01179 0.01218 0.14914 0.29619 0.60416 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.66446875D-05 EMin= 1.17880500D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00774382 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.37749 -0.00477 0.00000 0.00000 -0.00000 7.37749 R2 5.63185 -0.00017 0.00000 0.01468 0.01470 5.64655 R3 1.85585 -0.00478 0.00000 -0.01016 -0.01014 1.84571 R4 1.82036 0.00002 0.00000 0.00002 0.00002 1.82038 A1 1.77355 -0.00017 0.00000 0.00012 0.00012 1.77368 A2 2.74303 -0.00007 0.00000 -0.00893 -0.00892 2.73411 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.013202 0.001800 NO RMS Displacement 0.007741 0.001200 NO Predicted change in Energy=-2.328111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012431 -0.000000 -0.591418 2 8 0 -0.033649 -0.000000 3.312309 3 1 0 0.273568 0.000000 2.385176 4 1 0 -0.990357 0.000000 3.199771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.903999 0.000000 3 H 2.988027 0.976707 0.000000 4 H 3.921568 0.963304 1.503685 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 513.4937707 2.3205723 2.3101324 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.9556477721 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 off. Nuclear repulsion after empirical dispersion term = 57.9540110508 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.60D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004931 -0.000000 -0.000376 Rot= 1.000000 -0.000000 -0.000317 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71083203 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056629 0.000000000 0.004878635 2 8 0.000061327 0.000000000 -0.004877310 3 1 -0.000004641 -0.000000000 -0.000002085 4 1 -0.000000057 -0.000000000 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878635 RMS 0.001991570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358194 RMS 0.001529556 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-05 DEPred=-2.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9893D-02 Trust test= 1.01D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07189 R2 -0.04545 0.08183 R3 0.09597 -0.04833 0.30478 R4 -0.03919 0.03131 0.03403 0.60388 A1 -0.02391 0.01536 0.04922 0.00806 0.15561 A2 -0.02595 0.03949 -0.05208 0.01183 -0.00979 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03741 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01179 0.01218 0.14911 0.29804 0.60418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17914984D-02 Quartic linear search produced a step of -0.00059. Iteration 1 RMS(Cart)= 0.00026147 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.37749 -0.00336 0.00000 0.00000 0.00000 7.37749 R2 5.64655 -0.00151 -0.00001 -0.00020 -0.00021 5.64635 R3 1.84571 -0.00145 0.00001 -0.00000 0.00001 1.84572 R4 1.82038 0.00000 -0.00000 0.00000 0.00000 1.82038 A1 1.77368 0.00000 -0.00000 0.00005 0.00005 1.77373 A2 2.73411 -0.00084 0.00001 0.00035 0.00036 2.73447 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.906431D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.904 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.988 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9767 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6243 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.653 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614209 RMS(Int)= 0.00478394 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00478393 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00478393 Iteration 1 RMS(Cart)= 0.00191057 RMS(Int)= 0.00149060 Iteration 2 RMS(Cart)= 0.00059509 RMS(Int)= 0.00164274 Iteration 3 RMS(Cart)= 0.00018544 RMS(Int)= 0.00174413 Iteration 4 RMS(Cart)= 0.00005780 RMS(Int)= 0.00177988 Iteration 5 RMS(Cart)= 0.00001801 RMS(Int)= 0.00179138 Iteration 6 RMS(Cart)= 0.00000561 RMS(Int)= 0.00179500 Iteration 7 RMS(Cart)= 0.00000175 RMS(Int)= 0.00179614 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00179649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.015165 -0.000000 -0.599862 2 8 0 -0.033634 -0.000000 3.315834 3 1 0 0.271277 0.000000 2.382484 4 1 0 -0.990816 0.000000 3.207381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.916000 0.000000 3 H 2.993323 0.981892 0.000000 4 H 3.937905 0.963306 1.507758 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.1122846 2.3062083 2.2959092 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.7849377950 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 off. Nuclear repulsion after empirical dispersion term = 57.7833119105 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.63D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004203 0.000000 -0.011005 Rot= 1.000000 0.000000 0.000308 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71069815 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057528 0.000000000 0.004932103 2 8 0.001602624 0.000000000 -0.009191514 3 1 -0.001534330 -0.000000000 0.004352166 4 1 -0.000010767 -0.000000000 -0.000092756 ------------------------------------------------------------------- Cartesian Forces: Max 0.009191514 RMS 0.003325226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004774096 RMS 0.002550582 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 501 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 R4 A1 R1 0.07189 R2 -0.04545 0.08183 R3 0.09597 -0.04833 0.30478 R4 -0.03919 0.03131 0.03403 0.60388 A1 -0.02391 0.01536 0.04922 0.00806 0.15561 A2 -0.02595 0.03949 -0.05208 0.01183 -0.00979 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03741 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01177 0.01218 0.14911 0.29765 0.60417 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.64606124D-05 EMin= 1.17655339D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00772805 RMS(Int)= 0.00002934 Iteration 2 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.40017 -0.00476 0.00000 0.00000 -0.00000 7.40017 R2 5.65656 -0.00017 0.00000 0.01467 0.01469 5.67125 R3 1.85551 -0.00477 0.00000 -0.01013 -0.01011 1.84539 R4 1.82039 0.00002 0.00000 0.00002 0.00002 1.82040 A1 1.77373 -0.00017 0.00000 0.00013 0.00013 1.77386 A2 2.74017 -0.00007 0.00000 -0.00890 -0.00890 2.73128 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.013189 0.001800 NO RMS Displacement 0.007725 0.001200 NO Predicted change in Energy=-2.318971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012096 0.000000 -0.600080 2 8 0 -0.034402 0.000000 3.315644 3 1 0 0.275149 -0.000000 2.389464 4 1 0 -0.990849 -0.000000 3.200810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.915999 0.000000 3 H 3.001094 0.976540 0.000000 4 H 3.930987 0.963316 1.503674 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.8925655 2.3063206 2.2959962 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.8017315140 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 off. Nuclear repulsion after empirical dispersion term = 57.8001064284 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.60D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004901 0.000000 -0.000379 Rot= 1.000000 0.000000 -0.000314 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71072146 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056763 -0.000000000 0.004870395 2 8 0.000061750 -0.000000000 -0.004868991 3 1 -0.000005293 0.000000000 -0.000002022 4 1 0.000000306 0.000000000 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870395 RMS 0.001988192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354049 RMS 0.001527312 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-05 DEPred=-2.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9781D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07174 R2 -0.04532 0.08172 R3 0.09604 -0.04843 0.30595 R4 -0.03916 0.03128 0.03409 0.60388 A1 -0.02387 0.01531 0.04937 0.00806 0.15562 A2 -0.02606 0.03960 -0.05258 0.01181 -0.00984 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03758 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.01218 0.14909 0.29941 0.60418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17748675D-02 Quartic linear search produced a step of -0.00067. Iteration 1 RMS(Cart)= 0.00028631 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.40017 -0.00335 0.00000 0.00000 0.00000 7.40017 R2 5.67125 -0.00151 -0.00001 -0.00022 -0.00023 5.67102 R3 1.84539 -0.00144 0.00001 -0.00000 0.00001 1.84540 R4 1.82040 -0.00000 -0.00000 0.00000 0.00000 1.82041 A1 1.77386 0.00000 -0.00000 0.00005 0.00005 1.77391 A2 2.73128 -0.00085 0.00001 0.00039 0.00039 2.73167 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.574677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.916 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.0011 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9765 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6345 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.4906 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00615694 RMS(Int)= 0.00478150 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00478149 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00478149 Iteration 1 RMS(Cart)= 0.00191323 RMS(Int)= 0.00148833 Iteration 2 RMS(Cart)= 0.00059532 RMS(Int)= 0.00164016 Iteration 3 RMS(Cart)= 0.00018533 RMS(Int)= 0.00174124 Iteration 4 RMS(Cart)= 0.00005770 RMS(Int)= 0.00177683 Iteration 5 RMS(Cart)= 0.00001797 RMS(Int)= 0.00178828 Iteration 6 RMS(Cart)= 0.00000559 RMS(Int)= 0.00179188 Iteration 7 RMS(Cart)= 0.00000174 RMS(Int)= 0.00179300 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00179335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014844 0.000000 -0.608535 2 8 0 -0.034371 0.000000 3.319157 3 1 0 0.272829 -0.000000 2.386746 4 1 0 -0.991309 -0.000000 3.208470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.928000 0.000000 3 H 3.006370 0.981714 0.000000 4 H 3.947388 0.963318 1.507739 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 513.5153891 2.2920857 2.2819004 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.6319293459 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 off. Nuclear repulsion after empirical dispersion term = 57.6303150329 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.63D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004221 -0.000000 -0.011025 Rot= 1.000000 -0.000000 0.000308 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71058785 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057651 -0.000000000 0.004922333 2 8 0.001612163 -0.000000000 -0.009174237 3 1 -0.001544598 0.000000000 0.004344753 4 1 -0.000009914 0.000000000 -0.000092849 ------------------------------------------------------------------- Cartesian Forces: Max 0.009174237 RMS 0.003320012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004769435 RMS 0.002546981 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 501 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 R4 A1 R1 0.07174 R2 -0.04532 0.08172 R3 0.09604 -0.04843 0.30595 R4 -0.03916 0.03128 0.03409 0.60388 A1 -0.02387 0.01531 0.04937 0.00806 0.15562 A2 -0.02606 0.03960 -0.05258 0.01181 -0.00984 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03758 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01175 0.01218 0.14910 0.29901 0.60418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.62754005D-05 EMin= 1.17475742D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00769356 RMS(Int)= 0.00002911 Iteration 2 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42284 -0.00475 0.00000 0.00000 -0.00000 7.42284 R2 5.68122 -0.00017 0.00000 0.01464 0.01465 5.69587 R3 1.85517 -0.00477 0.00000 -0.01010 -0.01008 1.84509 R4 1.82041 0.00002 0.00000 0.00002 0.00002 1.82042 A1 1.77391 -0.00017 0.00000 0.00013 0.00013 1.77404 A2 2.73741 -0.00007 0.00000 -0.00885 -0.00884 2.72857 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.013155 0.001800 NO RMS Displacement 0.007691 0.001200 NO Predicted change in Energy=-2.309808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011799 -0.000000 -0.608758 2 8 0 -0.035139 -0.000000 3.318961 3 1 0 0.276663 0.000000 2.393707 4 1 0 -0.991330 0.000000 3.201927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.927999 0.000000 3 H 3.014125 0.976379 0.000000 4 H 3.940506 0.963327 1.503671 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.3148488 2.2921941 2.2819841 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.6487471853 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 off. Nuclear repulsion after empirical dispersion term = 57.6471337169 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004857 -0.000000 -0.000388 Rot= 1.000000 -0.000000 -0.000310 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71061107 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056887 0.000000000 0.004862661 2 8 0.000062142 0.000000000 -0.004861231 3 1 -0.000005832 -0.000000000 -0.000001913 4 1 0.000000577 -0.000000000 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004862661 RMS 0.001985031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003350217 RMS 0.001525222 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-05 DEPred=-2.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9590D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07158 R2 -0.04520 0.08163 R3 0.09609 -0.04853 0.30702 R4 -0.03914 0.03127 0.03413 0.60388 A1 -0.02384 0.01528 0.04949 0.00807 0.15563 A2 -0.02616 0.03971 -0.05303 0.01181 -0.00988 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03773 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.01218 0.14908 0.30068 0.60419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17621086D-02 Quartic linear search produced a step of -0.00072. Iteration 1 RMS(Cart)= 0.00030640 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42284 -0.00335 0.00000 0.00000 0.00000 7.42284 R2 5.69587 -0.00151 -0.00001 -0.00024 -0.00025 5.69562 R3 1.84509 -0.00144 0.00001 -0.00000 0.00001 1.84510 R4 1.82042 -0.00000 -0.00000 0.00000 0.00000 1.82043 A1 1.77404 0.00000 -0.00000 0.00005 0.00005 1.77410 A2 2.72857 -0.00085 0.00001 0.00042 0.00042 2.72899 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.265057D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.928 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.0141 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9764 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6452 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.3354 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00617132 RMS(Int)= 0.00477913 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00477913 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00477913 Iteration 1 RMS(Cart)= 0.00191580 RMS(Int)= 0.00148614 Iteration 2 RMS(Cart)= 0.00059553 RMS(Int)= 0.00163767 Iteration 3 RMS(Cart)= 0.00018521 RMS(Int)= 0.00173844 Iteration 4 RMS(Cart)= 0.00005761 RMS(Int)= 0.00177389 Iteration 5 RMS(Cart)= 0.00001792 RMS(Int)= 0.00178527 Iteration 6 RMS(Cart)= 0.00000557 RMS(Int)= 0.00178885 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00178997 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00179031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014560 -0.000000 -0.617223 2 8 0 -0.035093 -0.000000 3.322464 3 1 0 0.274317 0.000000 2.390966 4 1 0 -0.991791 0.000000 3.209632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.940000 0.000000 3 H 3.019383 0.981541 0.000000 4 H 3.956964 0.963329 1.507728 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.9407981 2.2780873 2.2680145 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.4798473481 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 off. Nuclear repulsion after empirical dispersion term = 57.4782445854 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.64D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004235 0.000000 -0.011042 Rot= 1.000000 0.000000 0.000307 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71047772 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057759 0.000000000 0.004913148 2 8 0.001621362 0.000000000 -0.009157716 3 1 -0.001554442 -0.000000000 0.004337529 4 1 -0.000009161 -0.000000000 -0.000092961 ------------------------------------------------------------------- Cartesian Forces: Max 0.009157716 RMS 0.003315043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764958 RMS 0.002543553 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 501 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 R4 A1 R1 0.07158 R2 -0.04520 0.08163 R3 0.09609 -0.04853 0.30702 R4 -0.03914 0.03127 0.03413 0.60388 A1 -0.02384 0.01528 0.04949 0.00807 0.15563 A2 -0.02616 0.03971 -0.05303 0.01181 -0.00988 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03773 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01173 0.01218 0.14909 0.30028 0.60418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.60943385D-05 EMin= 1.17335472D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764809 RMS(Int)= 0.00002879 Iteration 2 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00475 0.00000 0.00000 -0.00000 7.44552 R2 5.70581 -0.00017 0.00000 0.01460 0.01461 5.72042 R3 1.85484 -0.00476 0.00000 -0.01007 -0.01005 1.84479 R4 1.82043 0.00002 0.00000 0.00002 0.00002 1.82044 A1 1.77410 -0.00017 0.00000 0.00014 0.00014 1.77424 A2 2.73476 -0.00007 0.00000 -0.00877 -0.00877 2.72599 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.013110 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-2.300872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011543 0.000000 -0.617453 2 8 0 -0.035856 0.000000 3.322261 3 1 0 0.278105 -0.000000 2.397903 4 1 0 -0.991799 -0.000000 3.203127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.939999 0.000000 3 H 3.027115 0.976222 0.000000 4 H 3.950130 0.963337 1.503676 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.7620173 2.2781912 2.2680945 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.4966837221 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 off. Nuclear repulsion after empirical dispersion term = 57.4950818502 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004804 0.000000 -0.000400 Rot= 1.000000 0.000000 -0.000306 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71050084 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057012 -0.000000000 0.004855466 2 8 0.000062496 -0.000000000 -0.004854070 3 1 -0.000006209 0.000000000 -0.000001761 4 1 0.000000725 0.000000000 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855466 RMS 0.001982102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346718 RMS 0.001523299 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-05 DEPred=-2.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9353D-02 Trust test= 1.01D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07144 R2 -0.04509 0.08155 R3 0.09612 -0.04864 0.30800 R4 -0.03913 0.03125 0.03416 0.60388 A1 -0.02381 0.01525 0.04960 0.00807 0.15564 A2 -0.02624 0.03980 -0.05345 0.01180 -0.00991 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03787 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.01218 0.14907 0.30187 0.60419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17521955D-02 Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.00031973 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00335 0.00000 0.00000 0.00000 7.44552 R2 5.72042 -0.00150 -0.00001 -0.00025 -0.00026 5.72016 R3 1.84479 -0.00143 0.00001 -0.00000 0.00001 1.84480 R4 1.82044 -0.00000 -0.00000 0.00000 0.00000 1.82045 A1 1.77424 0.00000 -0.00000 0.00005 0.00005 1.77429 A2 2.72599 -0.00085 0.00001 0.00043 0.00044 2.72643 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.022324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.94 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.0271 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9762 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6564 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.1879 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00618521 RMS(Int)= 0.00477685 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00477685 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00477685 Iteration 1 RMS(Cart)= 0.00191828 RMS(Int)= 0.00148402 Iteration 2 RMS(Cart)= 0.00059573 RMS(Int)= 0.00163526 Iteration 3 RMS(Cart)= 0.00018510 RMS(Int)= 0.00173574 Iteration 4 RMS(Cart)= 0.00005752 RMS(Int)= 0.00177105 Iteration 5 RMS(Cart)= 0.00001788 RMS(Int)= 0.00178238 Iteration 6 RMS(Cart)= 0.00000556 RMS(Int)= 0.00178593 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00178704 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00178739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014313 0.000000 -0.625928 2 8 0 -0.035797 0.000000 3.325754 3 1 0 0.275739 -0.000000 2.395142 4 1 0 -0.992261 -0.000000 3.210870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.952000 0.000000 3 H 3.032359 0.981374 0.000000 4 H 3.966637 0.963339 1.507726 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.3894404 2.2642114 2.2542500 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.3286816338 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 off. Nuclear repulsion after empirical dispersion term = 57.3270903978 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.64D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004244 -0.000000 -0.011058 Rot= 1.000000 -0.000000 0.000306 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71036774 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057868 -0.000000000 0.004904508 2 8 0.001630215 -0.000000000 -0.009142011 3 1 -0.001563808 0.000000000 0.004330581 4 1 -0.000008539 0.000000000 -0.000093078 ------------------------------------------------------------------- Cartesian Forces: Max 0.009142011 RMS 0.003310333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760688 RMS 0.002540305 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 501 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 R4 A1 R1 0.07144 R2 -0.04509 0.08155 R3 0.09612 -0.04864 0.30800 R4 -0.03913 0.03125 0.03416 0.60388 A1 -0.02381 0.01525 0.04960 0.00807 0.15564 A2 -0.02624 0.03980 -0.05345 0.01180 -0.00991 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03787 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01172 0.01218 0.14908 0.30146 0.60419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.59214424D-05 EMin= 1.17224586D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00760000 RMS(Int)= 0.00002844 Iteration 2 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.46820 -0.00474 0.00000 0.00000 -0.00000 7.46820 R2 5.73033 -0.00017 0.00000 0.01455 0.01457 5.74490 R3 1.85453 -0.00476 0.00000 -0.01004 -0.01002 1.84451 R4 1.82045 0.00002 0.00000 0.00002 0.00002 1.82046 A1 1.77429 -0.00017 0.00000 0.00015 0.00015 1.77444 A2 2.73223 -0.00007 0.00000 -0.00870 -0.00869 2.72355 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002726 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.013061 0.001800 NO RMS Displacement 0.007597 0.001200 NO Predicted change in Energy=-2.292347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011325 -0.000000 -0.626165 2 8 0 -0.036556 -0.000000 3.325544 3 1 0 0.279480 0.000000 2.402053 4 1 0 -0.992256 0.000000 3.204406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.951999 0.000000 3 H 3.040068 0.976071 0.000000 4 H 3.959856 0.963347 1.503690 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.2326966 2.2643108 2.2543261 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.3455359712 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 off. Nuclear repulsion after empirical dispersion term = 57.3439456712 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.62D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004749 -0.000000 -0.000414 Rot= 1.000000 -0.000000 -0.000302 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71039078 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057150 0.000000000 0.004848654 2 8 0.000062812 0.000000000 -0.004847356 3 1 -0.000006396 -0.000000000 -0.000001575 4 1 0.000000734 -0.000000000 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848654 RMS 0.001979343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343448 RMS 0.001521492 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-05 DEPred=-2.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9105D-02 Trust test= 1.01D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07130 R2 -0.04499 0.08148 R3 0.09615 -0.04874 0.30893 R4 -0.03912 0.03124 0.03417 0.60388 A1 -0.02378 0.01522 0.04970 0.00807 0.15565 A2 -0.02632 0.03990 -0.05384 0.01180 -0.00994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03801 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01174 0.01218 0.14907 0.30300 0.60420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17439186D-02 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.00032533 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.46820 -0.00334 0.00000 0.00000 0.00000 7.46820 R2 5.74490 -0.00150 -0.00001 -0.00026 -0.00027 5.74463 R3 1.84451 -0.00143 0.00001 -0.00000 0.00001 1.84451 R4 1.82046 -0.00000 -0.00000 0.00000 0.00000 1.82046 A1 1.77444 0.00000 -0.00000 0.00005 0.00005 1.77450 A2 2.72355 -0.00086 0.00001 0.00044 0.00045 2.72399 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-8.761918D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.952 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.0401 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9761 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.668 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.0477 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00619864 RMS(Int)= 0.00477464 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00477464 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00477464 Iteration 1 RMS(Cart)= 0.00192067 RMS(Int)= 0.00148198 Iteration 2 RMS(Cart)= 0.00059593 RMS(Int)= 0.00163294 Iteration 3 RMS(Cart)= 0.00018499 RMS(Int)= 0.00173313 Iteration 4 RMS(Cart)= 0.00005743 RMS(Int)= 0.00176830 Iteration 5 RMS(Cart)= 0.00001783 RMS(Int)= 0.00177958 Iteration 6 RMS(Cart)= 0.00000554 RMS(Int)= 0.00178312 Iteration 7 RMS(Cart)= 0.00000172 RMS(Int)= 0.00178422 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00178456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014100 -0.000000 -0.634647 2 8 0 -0.036485 -0.000000 3.329030 3 1 0 0.277099 0.000000 2.399277 4 1 0 -0.992721 0.000000 3.212179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.964000 0.000000 3 H 3.045302 0.981212 0.000000 4 H 3.976401 0.963349 1.507732 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.8597112 2.2504570 2.2406059 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.1784274965 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 off. Nuclear repulsion after empirical dispersion term = 57.1768477599 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.65D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004246 0.000000 -0.011070 Rot= 1.000000 0.000000 0.000304 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71025791 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057992 0.000000000 0.004896198 2 8 0.001638746 0.000000000 -0.009126948 3 1 -0.001572693 -0.000000000 0.004323939 4 1 -0.000008060 -0.000000000 -0.000093189 ------------------------------------------------------------------- Cartesian Forces: Max 0.009126948 RMS 0.003305820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004756577 RMS 0.002537188 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 501 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 R4 A1 R1 0.07130 R2 -0.04499 0.08148 R3 0.09615 -0.04874 0.30893 R4 -0.03912 0.03124 0.03417 0.60388 A1 -0.02378 0.01522 0.04970 0.00807 0.15565 A2 -0.02632 0.03990 -0.05384 0.01180 -0.00994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03801 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01171 0.01218 0.14908 0.30259 0.60419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.57591427D-05 EMin= 1.17131178D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00755718 RMS(Int)= 0.00002814 Iteration 2 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.49087 -0.00473 0.00000 0.00000 -0.00000 7.49087 R2 5.75479 -0.00017 0.00000 0.01451 0.01453 5.76931 R3 1.85422 -0.00476 0.00000 -0.01001 -0.00999 1.84423 R4 1.82047 0.00002 0.00000 0.00001 0.00001 1.82048 A1 1.77450 -0.00017 0.00000 0.00015 0.00015 1.77465 A2 2.72983 -0.00007 0.00000 -0.00863 -0.00862 2.72121 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.013017 0.001800 NO RMS Displacement 0.007554 0.001200 NO Predicted change in Energy=-2.284338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011140 0.000000 -0.634892 2 8 0 -0.037240 0.000000 3.328813 3 1 0 0.280797 -0.000000 2.406165 4 1 0 -0.992704 -0.000000 3.205752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.963999 0.000000 3 H 3.052989 0.975923 0.000000 4 H 3.969666 0.963356 1.503710 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.7231742 2.2505523 2.2406785 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.1953035625 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 off. Nuclear repulsion after empirical dispersion term = 57.1937248053 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.63D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004699 0.000000 -0.000426 Rot= 1.000000 0.000000 -0.000298 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71028087 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057307 -0.000000000 0.004841917 2 8 0.000063093 -0.000000000 -0.004840787 3 1 -0.000006394 0.000000000 -0.000001351 4 1 0.000000608 0.000000000 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004841917 RMS 0.001976628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340206 RMS 0.001519709 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-05 DEPred=-2.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8881D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07117 R2 -0.04489 0.08141 R3 0.09619 -0.04883 0.30984 R4 -0.03911 0.03124 0.03419 0.60388 A1 -0.02376 0.01520 0.04980 0.00807 0.15566 A2 -0.02640 0.03999 -0.05422 0.01180 -0.00998 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03814 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01174 0.01218 0.14906 0.30411 0.60421 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17360173D-02 Quartic linear search produced a step of -0.00070. Iteration 1 RMS(Cart)= 0.00032290 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.49087 -0.00334 0.00000 0.00000 0.00000 7.49087 R2 5.76931 -0.00149 -0.00001 -0.00025 -0.00026 5.76905 R3 1.84423 -0.00143 0.00001 -0.00000 0.00001 1.84423 R4 1.82048 -0.00000 -0.00000 0.00000 0.00000 1.82048 A1 1.77465 0.00000 -0.00000 0.00005 0.00005 1.77470 A2 2.72121 -0.00086 0.00001 0.00044 0.00044 2.72165 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-8.402835D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.964 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.053 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9759 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.68 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.9137 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00621169 RMS(Int)= 0.00477250 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00477249 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00477249 Iteration 1 RMS(Cart)= 0.00192299 RMS(Int)= 0.00148000 Iteration 2 RMS(Cart)= 0.00059611 RMS(Int)= 0.00163069 Iteration 3 RMS(Cart)= 0.00018488 RMS(Int)= 0.00173060 Iteration 4 RMS(Cart)= 0.00005735 RMS(Int)= 0.00176564 Iteration 5 RMS(Cart)= 0.00001779 RMS(Int)= 0.00177687 Iteration 6 RMS(Cart)= 0.00000552 RMS(Int)= 0.00178038 Iteration 7 RMS(Cart)= 0.00000171 RMS(Int)= 0.00178148 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00178182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013917 0.000000 -0.643379 2 8 0 -0.037160 0.000000 3.332293 3 1 0 0.278409 -0.000000 2.403378 4 1 0 -0.993172 -0.000000 3.213547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.976000 0.000000 3 H 3.058216 0.981054 0.000000 4 H 3.986239 0.963358 1.507744 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.3478400 2.2368235 2.2270814 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.0290847972 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 off. Nuclear repulsion after empirical dispersion term = 57.0275165280 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.66D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004242 -0.000000 -0.011079 Rot= 1.000000 -0.000000 0.000303 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71014824 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058138 -0.000000000 0.004887864 2 8 0.001647002 -0.000000000 -0.009112161 3 1 -0.001581141 0.000000000 0.004317581 4 1 -0.000007724 0.000000000 -0.000093284 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112161 RMS 0.003301375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004752516 RMS 0.002534107 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 501 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 R4 A1 R1 0.07117 R2 -0.04489 0.08141 R3 0.09619 -0.04883 0.30984 R4 -0.03911 0.03124 0.03419 0.60388 A1 -0.02376 0.01520 0.04980 0.00807 0.15566 A2 -0.02640 0.03999 -0.05422 0.01180 -0.00998 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03814 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01170 0.01218 0.14907 0.30369 0.60420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.56085284D-05 EMin= 1.17042722D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00752663 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.51355 -0.00472 0.00000 0.00000 -0.00000 7.51355 R2 5.77919 -0.00016 0.00000 0.01448 0.01450 5.79369 R3 1.85392 -0.00475 0.00000 -0.00998 -0.00997 1.84396 R4 1.82048 0.00002 0.00000 0.00001 0.00001 1.82050 A1 1.77471 -0.00017 0.00000 0.00016 0.00016 1.77486 A2 2.72751 -0.00007 0.00000 -0.00858 -0.00857 2.71894 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.012987 0.001800 NO RMS Displacement 0.007524 0.001200 NO Predicted change in Energy=-2.276889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010978 -0.000000 -0.643628 2 8 0 -0.037913 -0.000000 3.332071 3 1 0 0.282073 0.000000 2.410250 4 1 0 -0.993144 0.000000 3.207144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.975999 0.000000 3 H 3.065887 0.975779 0.000000 4 H 3.979536 0.963365 1.503735 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.2278710 2.2369155 2.2271513 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 57.0459899313 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 off. Nuclear repulsion after empirical dispersion term = 57.0444226824 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.63D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004659 -0.000000 -0.000433 Rot= 1.000000 -0.000000 -0.000294 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71017112 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057486 0.000000000 0.004834834 2 8 0.000063338 0.000000000 -0.004833943 3 1 -0.000006211 -0.000000000 -0.000001095 4 1 0.000000359 -0.000000000 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834834 RMS 0.001973786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336715 RMS 0.001517822 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-05 DEPred=-2.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8709D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07106 R2 -0.04480 0.08133 R3 0.09625 -0.04891 0.31078 R4 -0.03909 0.03122 0.03422 0.60388 A1 -0.02373 0.01517 0.04991 0.00807 0.15567 A2 -0.02649 0.04007 -0.05462 0.01179 -0.01001 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03827 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01173 0.01218 0.14905 0.30522 0.60421 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17272874D-02 Quartic linear search produced a step of -0.00063. Iteration 1 RMS(Cart)= 0.00031282 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.51355 -0.00334 0.00000 0.00000 0.00000 7.51355 R2 5.79369 -0.00149 -0.00001 -0.00025 -0.00026 5.79343 R3 1.84396 -0.00142 0.00001 -0.00000 0.00001 1.84396 R4 1.82050 -0.00000 -0.00000 0.00000 0.00000 1.82050 A1 1.77486 0.00000 -0.00000 0.00005 0.00005 1.77492 A2 2.71894 -0.00086 0.00001 0.00042 0.00043 2.71937 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-9.128840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.976 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.0659 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9758 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6922 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.784 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00622448 RMS(Int)= 0.00477039 Iteration 2 RMS(Cart)= 0.00001273 RMS(Int)= 0.00477039 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00477039 Iteration 1 RMS(Cart)= 0.00192525 RMS(Int)= 0.00147805 Iteration 2 RMS(Cart)= 0.00059629 RMS(Int)= 0.00162848 Iteration 3 RMS(Cart)= 0.00018478 RMS(Int)= 0.00172812 Iteration 4 RMS(Cart)= 0.00005727 RMS(Int)= 0.00176303 Iteration 5 RMS(Cart)= 0.00001775 RMS(Int)= 0.00177421 Iteration 6 RMS(Cart)= 0.00000550 RMS(Int)= 0.00177770 Iteration 7 RMS(Cart)= 0.00000171 RMS(Int)= 0.00177879 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00177913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013752 -0.000000 -0.652119 2 8 0 -0.037827 -0.000000 3.335547 3 1 0 0.279683 0.000000 2.407457 4 1 0 -0.993616 0.000000 3.214953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.988000 0.000000 3 H 3.071111 0.980899 0.000000 4 H 3.996128 0.963367 1.507761 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.8483268 2.2233107 2.2136764 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.8806569241 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 off. Nuclear repulsion after empirical dispersion term = 56.8791000858 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.66D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004233 0.000000 -0.011086 Rot= 1.000000 0.000000 0.000301 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71003872 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058310 0.000000000 0.004879057 2 8 0.001655051 0.000000000 -0.009097137 3 1 -0.001589225 -0.000000000 0.004311431 4 1 -0.000007516 -0.000000000 -0.000093351 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097137 RMS 0.003296823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004748347 RMS 0.002530928 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 501 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 R4 A1 R1 0.07106 R2 -0.04480 0.08133 R3 0.09625 -0.04891 0.31078 R4 -0.03909 0.03122 0.03422 0.60388 A1 -0.02373 0.01517 0.04991 0.00807 0.15567 A2 -0.02649 0.04007 -0.05462 0.01179 -0.01001 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03827 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01169 0.01218 0.14906 0.30480 0.60420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.54692940D-05 EMin= 1.16947148D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00751407 RMS(Int)= 0.00002787 Iteration 2 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.53623 -0.00472 0.00000 0.00000 -0.00000 7.53623 R2 5.80356 -0.00016 0.00000 0.01447 0.01448 5.81804 R3 1.85363 -0.00475 0.00000 -0.00996 -0.00994 1.84369 R4 1.82050 0.00002 0.00000 0.00001 0.00001 1.82051 A1 1.77492 -0.00017 0.00000 0.00016 0.00016 1.77508 A2 2.72526 -0.00007 0.00000 -0.00855 -0.00855 2.71672 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.012977 0.001800 NO RMS Displacement 0.007511 0.001200 NO Predicted change in Energy=-2.269976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010826 0.000000 -0.652369 2 8 0 -0.038583 0.000000 3.335324 3 1 0 0.283329 -0.000000 2.414324 4 1 0 -0.993579 -0.000000 3.208558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.987999 0.000000 3 H 3.078776 0.975638 0.000000 4 H 3.989435 0.963374 1.503763 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.7398795 2.2234006 2.2137446 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.8976010431 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 off. Nuclear repulsion after empirical dispersion term = 56.8960452626 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.64D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004632 0.000000 -0.000435 Rot= 1.000000 0.000000 -0.000292 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.71006154 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057689 -0.000000000 0.004826922 2 8 0.000063551 -0.000000000 -0.004826332 3 1 -0.000005871 0.000000000 -0.000000814 4 1 0.000000009 0.000000000 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826922 RMS 0.001970619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332659 RMS 0.001515680 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-05 DEPred=-2.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8614D-02 Trust test= 1.01D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07096 R2 -0.04470 0.08123 R3 0.09633 -0.04898 0.31177 R4 -0.03907 0.03120 0.03427 0.60388 A1 -0.02369 0.01513 0.05004 0.00807 0.15568 A2 -0.02658 0.04016 -0.05503 0.01178 -0.01005 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03841 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01172 0.01218 0.14904 0.30636 0.60422 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17166546D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00029593 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.53623 -0.00333 0.00000 0.00000 0.00000 7.53623 R2 5.81804 -0.00149 -0.00001 -0.00024 -0.00024 5.81780 R3 1.84369 -0.00142 0.00001 -0.00000 0.00001 1.84369 R4 1.82051 -0.00000 -0.00000 0.00000 0.00000 1.82052 A1 1.77508 0.00000 -0.00000 0.00005 0.00005 1.77513 A2 2.71672 -0.00087 0.00000 0.00040 0.00040 2.71712 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.080587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.988 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.0788 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9756 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7045 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.6564 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623716 RMS(Int)= 0.00476830 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00476830 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00476830 Iteration 1 RMS(Cart)= 0.00192748 RMS(Int)= 0.00147612 Iteration 2 RMS(Cart)= 0.00059646 RMS(Int)= 0.00162628 Iteration 3 RMS(Cart)= 0.00018467 RMS(Int)= 0.00172566 Iteration 4 RMS(Cart)= 0.00005718 RMS(Int)= 0.00176044 Iteration 5 RMS(Cart)= 0.00001771 RMS(Int)= 0.00177156 Iteration 6 RMS(Cart)= 0.00000548 RMS(Int)= 0.00177504 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00177612 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00177646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013596 0.000000 -0.660863 2 8 0 -0.038490 0.000000 3.338797 3 1 0 0.280943 -0.000000 2.411528 4 1 0 -0.994056 -0.000000 3.216376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.000000 0.000000 3 H 3.084001 0.980747 0.000000 4 H 4.006038 0.963376 1.507780 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.3544490 2.2099187 2.2003906 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.7331496487 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 off. Nuclear repulsion after empirical dispersion term = 56.7316041995 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.67D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004219 -0.000000 -0.011091 Rot= 1.000000 -0.000000 0.000299 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70992940 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058510 -0.000000000 0.004869277 2 8 0.001662970 -0.000000000 -0.009081264 3 1 -0.001597047 0.000000000 0.004305370 4 1 -0.000007414 0.000000000 -0.000093383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009081264 RMS 0.003291955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743881 RMS 0.002527500 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 501 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 R4 A1 R1 0.07096 R2 -0.04470 0.08123 R3 0.09633 -0.04898 0.31177 R4 -0.03907 0.03120 0.03427 0.60388 A1 -0.02369 0.01513 0.05004 0.00807 0.15568 A2 -0.02658 0.04016 -0.05503 0.01178 -0.01005 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03841 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01168 0.01218 0.14904 0.30594 0.60421 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53398937D-05 EMin= 1.16833593D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00752367 RMS(Int)= 0.00002799 Iteration 2 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00471 0.00000 0.00000 -0.00000 7.55890 R2 5.82792 -0.00016 0.00000 0.01448 0.01449 5.84241 R3 1.85334 -0.00474 0.00000 -0.00993 -0.00992 1.84342 R4 1.82052 0.00002 0.00000 0.00001 0.00001 1.82053 A1 1.77513 -0.00017 0.00000 0.00016 0.00016 1.77529 A2 2.72304 -0.00007 0.00000 -0.00857 -0.00856 2.71448 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.012992 0.001800 NO RMS Displacement 0.007521 0.001200 NO Predicted change in Energy=-2.263514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010672 -0.000000 -0.661110 2 8 0 -0.039254 -0.000000 3.338578 3 1 0 0.284587 0.000000 2.418403 4 1 0 -0.994012 0.000000 3.209966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 3.999999 0.000000 3 H 3.091671 0.975497 0.000000 4 H 3.999327 0.963382 1.503791 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.2515267 2.2100077 2.2004583 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.7501441832 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 off. Nuclear repulsion after empirical dispersion term = 56.7485998259 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.64D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004623 -0.000000 -0.000430 Rot= 1.000000 -0.000000 -0.000290 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70995215 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057912 0.000000000 0.004817672 2 8 0.000063733 0.000000000 -0.004817435 3 1 -0.000005405 -0.000000000 -0.000000518 4 1 -0.000000415 -0.000000000 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817672 RMS 0.001966916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327700 RMS 0.001513126 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8615D-02 Trust test= 1.01D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07087 R2 -0.04459 0.08110 R3 0.09645 -0.04904 0.31285 R4 -0.03904 0.03117 0.03433 0.60387 A1 -0.02365 0.01509 0.05019 0.00807 0.15569 A2 -0.02668 0.04024 -0.05547 0.01176 -0.01010 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03856 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.01218 0.14902 0.30758 0.60423 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17032258D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00027346 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00333 0.00000 0.00000 0.00000 7.55890 R2 5.84241 -0.00148 -0.00001 -0.00022 -0.00022 5.84219 R3 1.84342 -0.00141 0.00000 -0.00000 0.00000 1.84343 R4 1.82053 0.00000 -0.00000 0.00000 0.00000 1.82053 A1 1.77529 0.00000 -0.00000 0.00005 0.00005 1.77534 A2 2.71448 -0.00087 0.00000 0.00037 0.00037 2.71485 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.322628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.0917 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9755 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7168 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.5284 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00624991 RMS(Int)= 0.00476619 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00476619 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00476619 Iteration 1 RMS(Cart)= 0.00192970 RMS(Int)= 0.00147417 Iteration 2 RMS(Cart)= 0.00059662 RMS(Int)= 0.00162406 Iteration 3 RMS(Cart)= 0.00018456 RMS(Int)= 0.00172316 Iteration 4 RMS(Cart)= 0.00005710 RMS(Int)= 0.00175782 Iteration 5 RMS(Cart)= 0.00001767 RMS(Int)= 0.00176889 Iteration 6 RMS(Cart)= 0.00000547 RMS(Int)= 0.00177235 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00177342 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00177376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013434 -0.000000 -0.669606 2 8 0 -0.039157 -0.000000 3.342049 3 1 0 0.282209 0.000000 2.415608 4 1 0 -0.994493 0.000000 3.217786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.012000 0.000000 3 H 3.096899 0.980597 0.000000 4 H 4.015935 0.963384 1.507799 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.8587991 2.1966475 2.1872242 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.5865699318 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 off. Nuclear repulsion after empirical dispersion term = 56.5850358254 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.67D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004201 0.000000 -0.011094 Rot= 1.000000 0.000000 0.000297 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70982030 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058733 0.000000000 0.004858017 2 8 0.001670842 0.000000000 -0.009063886 3 1 -0.001604720 -0.000000000 0.004299240 4 1 -0.000007389 -0.000000000 -0.000093371 ------------------------------------------------------------------- Cartesian Forces: Max 0.009063886 RMS 0.003286550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004738906 RMS 0.002523658 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 501 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 R4 A1 R1 0.07087 R2 -0.04459 0.08110 R3 0.09645 -0.04904 0.31285 R4 -0.03904 0.03117 0.03433 0.60387 A1 -0.02365 0.01509 0.05019 0.00807 0.15569 A2 -0.02668 0.04024 -0.05547 0.01176 -0.01010 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03856 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01167 0.01218 0.14902 0.30715 0.60422 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.52177104D-05 EMin= 1.16692933D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00755788 RMS(Int)= 0.00002830 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.58158 -0.00470 0.00000 0.00000 -0.00000 7.58158 R2 5.85229 -0.00016 0.00000 0.01451 0.01453 5.86682 R3 1.85306 -0.00474 0.00000 -0.00991 -0.00990 1.84316 R4 1.82053 0.00002 0.00000 0.00001 0.00001 1.82054 A1 1.77534 -0.00017 0.00000 0.00016 0.00016 1.77550 A2 2.72080 -0.00007 0.00000 -0.00862 -0.00861 2.71219 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013034 0.001800 NO RMS Displacement 0.007555 0.001200 NO Predicted change in Energy=-2.257369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010502 0.000000 -0.669844 2 8 0 -0.039935 0.000000 3.341838 3 1 0 0.285872 -0.000000 2.422505 4 1 0 -0.994446 -0.000000 3.211339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.011999 0.000000 3 H 3.104586 0.975358 0.000000 4 H 4.009177 0.963390 1.503819 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.7549498 2.1967371 2.1872926 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.6036267101 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 off. Nuclear repulsion after empirical dispersion term = 56.6020937264 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.65D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004632 0.000000 -0.000416 Rot= 1.000000 0.000000 -0.000289 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70984300 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058151 -0.000000000 0.004806597 2 8 0.000063883 -0.000000000 -0.004806747 3 1 -0.000004850 0.000000000 -0.000000219 4 1 -0.000000881 0.000000000 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806747 RMS 0.001962475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003321519 RMS 0.001510011 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8722D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07079 R2 -0.04447 0.08095 R3 0.09660 -0.04908 0.31405 R4 -0.03900 0.03113 0.03443 0.60387 A1 -0.02359 0.01504 0.05037 0.00808 0.15570 A2 -0.02680 0.04033 -0.05595 0.01174 -0.01015 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03873 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01169 0.01218 0.14898 0.30888 0.60424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16863325D-02 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00024697 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.58158 -0.00332 0.00000 0.00000 0.00000 7.58158 R2 5.86682 -0.00148 -0.00000 -0.00020 -0.00020 5.86662 R3 1.84316 -0.00141 0.00000 -0.00000 0.00000 1.84316 R4 1.82054 0.00000 -0.00000 0.00000 0.00000 1.82055 A1 1.77550 0.00000 -0.00000 0.00005 0.00005 1.77555 A2 2.71219 -0.00087 0.00000 0.00033 0.00033 2.71253 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.614727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.012 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1046 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9754 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7289 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.3972 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626290 RMS(Int)= 0.00476402 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00476402 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00476402 Iteration 1 RMS(Cart)= 0.00193194 RMS(Int)= 0.00147216 Iteration 2 RMS(Cart)= 0.00059677 RMS(Int)= 0.00162177 Iteration 3 RMS(Cart)= 0.00018444 RMS(Int)= 0.00172060 Iteration 4 RMS(Cart)= 0.00005701 RMS(Int)= 0.00175513 Iteration 5 RMS(Cart)= 0.00001762 RMS(Int)= 0.00176615 Iteration 6 RMS(Cart)= 0.00000545 RMS(Int)= 0.00176959 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.00177065 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00177098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013254 0.000000 -0.678341 2 8 0 -0.039834 0.000000 3.345308 3 1 0 0.283504 -0.000000 2.419713 4 1 0 -0.994932 -0.000000 3.219159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.024000 0.000000 3 H 3.109819 0.980446 0.000000 4 H 4.025785 0.963393 1.507817 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.3538538 2.1834973 2.1741770 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.4409246835 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 off. Nuclear repulsion after empirical dispersion term = 56.4394018694 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.68D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004180 -0.000000 -0.011096 Rot= 1.000000 -0.000000 0.000294 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70971148 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058975 -0.000000000 0.004844809 2 8 0.001678749 -0.000000000 -0.009044360 3 1 -0.001612368 0.000000000 0.004292861 4 1 -0.000007407 0.000000000 -0.000093311 ------------------------------------------------------------------- Cartesian Forces: Max 0.009044360 RMS 0.003280389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733213 RMS 0.002519244 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 501 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 R4 A1 R1 0.07079 R2 -0.04447 0.08095 R3 0.09660 -0.04908 0.31405 R4 -0.03900 0.03113 0.03443 0.60387 A1 -0.02359 0.01504 0.05037 0.00808 0.15570 A2 -0.02680 0.04033 -0.05595 0.01174 -0.01015 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03873 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01165 0.01218 0.14899 0.30846 0.60423 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.50992032D-05 EMin= 1.16518227D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00761726 RMS(Int)= 0.00002882 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.60426 -0.00469 0.00000 0.00000 -0.00000 7.60426 R2 5.87671 -0.00016 0.00000 0.01457 0.01458 5.89129 R3 1.85277 -0.00473 0.00000 -0.00989 -0.00988 1.84289 R4 1.82055 0.00002 0.00000 0.00001 0.00001 1.82056 A1 1.77555 -0.00017 0.00000 0.00016 0.00016 1.77571 A2 2.71850 -0.00007 0.00000 -0.00870 -0.00870 2.70981 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002745 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013105 0.001800 NO RMS Displacement 0.007614 0.001200 NO Predicted change in Energy=-2.251364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010301 -0.000000 -0.678567 2 8 0 -0.040632 -0.000000 3.345110 3 1 0 0.287206 0.000000 2.426648 4 1 0 -0.994882 0.000000 3.212648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.023999 0.000000 3 H 3.117537 0.975218 0.000000 4 H 4.018949 0.963399 1.503843 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.2426969 2.1835889 2.1742475 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.4580547784 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 off. Nuclear repulsion after empirical dispersion term = 56.4565331145 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.65D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004661 -0.000000 -0.000395 Rot= 1.000000 -0.000000 -0.000288 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70973412 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058399 0.000000000 0.004793276 2 8 0.000064004 0.000000000 -0.004793827 3 1 -0.000004250 -0.000000000 0.000000068 4 1 -0.000001355 -0.000000000 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793827 RMS 0.001957119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003313837 RMS 0.001506202 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-05 DEPred=-2.25D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8937D-02 Trust test= 1.01D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07072 R2 -0.04433 0.08076 R3 0.09679 -0.04910 0.31539 R4 -0.03895 0.03108 0.03456 0.60387 A1 -0.02352 0.01498 0.05059 0.00808 0.15572 A2 -0.02693 0.04042 -0.05649 0.01171 -0.01021 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03891 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.01218 0.14894 0.31031 0.60425 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16655671D-02 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00021830 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.60426 -0.00331 0.00000 0.00000 0.00000 7.60426 R2 5.89129 -0.00147 -0.00000 -0.00017 -0.00018 5.89112 R3 1.84289 -0.00140 0.00000 -0.00000 0.00000 1.84290 R4 1.82056 0.00000 -0.00000 0.00000 0.00000 1.82056 A1 1.77571 0.00000 -0.00000 0.00005 0.00005 1.77576 A2 2.70981 -0.00088 0.00000 0.00029 0.00029 2.71010 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.932780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.024 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1175 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9752 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7408 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.2605 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00627628 RMS(Int)= 0.00476177 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00476176 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00476176 Iteration 1 RMS(Cart)= 0.00193422 RMS(Int)= 0.00147007 Iteration 2 RMS(Cart)= 0.00059691 RMS(Int)= 0.00161940 Iteration 3 RMS(Cart)= 0.00018431 RMS(Int)= 0.00171794 Iteration 4 RMS(Cart)= 0.00005692 RMS(Int)= 0.00175233 Iteration 5 RMS(Cart)= 0.00001758 RMS(Int)= 0.00176330 Iteration 6 RMS(Cart)= 0.00000543 RMS(Int)= 0.00176671 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.00176777 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00176810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.013044 -0.000000 -0.687066 2 8 0 -0.040528 -0.000000 3.348578 3 1 0 0.284850 0.000000 2.423859 4 1 0 -0.995373 0.000000 3.220466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.036000 0.000000 3 H 3.122776 0.980294 0.000000 4 H 4.035556 0.963401 1.507831 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.8325613 2.1704681 2.1612491 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.2962195168 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 off. Nuclear repulsion after empirical dispersion term = 56.2947079408 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.68D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004159 0.000000 -0.011098 Rot= 1.000000 0.000000 0.000292 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70960300 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059226 0.000000000 0.004829268 2 8 0.001686766 0.000000000 -0.009022107 3 1 -0.001620110 -0.000000000 0.004286040 4 1 -0.000007430 -0.000000000 -0.000093201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009022107 RMS 0.003273283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004726610 RMS 0.002514118 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 501 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 R4 A1 R1 0.07072 R2 -0.04433 0.08076 R3 0.09679 -0.04910 0.31539 R4 -0.03895 0.03108 0.03456 0.60387 A1 -0.02352 0.01498 0.05059 0.00808 0.15572 A2 -0.02693 0.04042 -0.05649 0.01171 -0.01021 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03891 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01163 0.01218 0.14895 0.30988 0.60424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.49801509D-05 EMin= 1.16305097D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00770041 RMS(Int)= 0.00002954 Iteration 2 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.62693 -0.00467 0.00000 0.00000 -0.00000 7.62693 R2 5.90119 -0.00015 0.00000 0.01465 0.01467 5.91586 R3 1.85249 -0.00473 0.00000 -0.00987 -0.00986 1.84263 R4 1.82056 0.00002 0.00000 0.00001 0.00001 1.82058 A1 1.77576 -0.00017 0.00000 0.00015 0.00015 1.77591 A2 2.71611 -0.00007 0.00000 -0.00883 -0.00882 2.70729 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013203 0.001800 NO RMS Displacement 0.007697 0.001200 NO Predicted change in Energy=-2.245290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010060 0.000000 -0.687275 2 8 0 -0.041353 0.000000 3.348397 3 1 0 0.288608 -0.000000 2.430846 4 1 0 -0.995322 -0.000000 3.213869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.035999 0.000000 3 H 3.130538 0.975077 0.000000 4 H 4.028613 0.963408 1.503863 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.7083216 2.1705628 2.1613227 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.3134321289 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 off. Nuclear repulsion after empirical dispersion term = 56.3119217280 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.66D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004707 0.000000 -0.000366 Rot= 1.000000 0.000000 -0.000289 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70962558 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058646 -0.000000000 0.004777394 2 8 0.000064099 -0.000000000 -0.004778337 3 1 -0.000003654 0.000000000 0.000000330 4 1 -0.000001800 0.000000000 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778337 RMS 0.001950717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304445 RMS 0.001501601 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-05 DEPred=-2.25D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9255D-02 Trust test= 1.01D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07065 R2 -0.04418 0.08053 R3 0.09701 -0.04911 0.31688 R4 -0.03888 0.03101 0.03471 0.60387 A1 -0.02343 0.01491 0.05084 0.00809 0.15574 A2 -0.02708 0.04051 -0.05708 0.01168 -0.01028 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03910 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.01218 0.14889 0.31187 0.60426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16408222D-02 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00018949 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.62693 -0.00330 -0.00000 0.00000 0.00000 7.62693 R2 5.91586 -0.00147 0.00000 -0.00015 -0.00015 5.91571 R3 1.84263 -0.00139 -0.00000 -0.00000 -0.00000 1.84263 R4 1.82058 0.00000 0.00000 0.00000 0.00000 1.82058 A1 1.77591 0.00000 0.00000 0.00004 0.00004 1.77596 A2 2.70729 -0.00088 -0.00000 0.00025 0.00025 2.70754 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.255090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.036 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1305 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9751 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7523 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.1161 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629020 RMS(Int)= 0.00475939 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00475939 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00475939 Iteration 1 RMS(Cart)= 0.00193656 RMS(Int)= 0.00146787 Iteration 2 RMS(Cart)= 0.00059704 RMS(Int)= 0.00161690 Iteration 3 RMS(Cart)= 0.00018416 RMS(Int)= 0.00171514 Iteration 4 RMS(Cart)= 0.00005682 RMS(Int)= 0.00174938 Iteration 5 RMS(Cart)= 0.00001753 RMS(Int)= 0.00176029 Iteration 6 RMS(Cart)= 0.00000541 RMS(Int)= 0.00176369 Iteration 7 RMS(Cart)= 0.00000167 RMS(Int)= 0.00176474 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00176507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012794 0.000000 -0.695774 2 8 0 -0.041245 0.000000 3.351865 3 1 0 0.286264 -0.000000 2.428061 4 1 0 -0.995820 -0.000000 3.221687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.048000 0.000000 3 H 3.135782 0.980141 0.000000 4 H 4.045219 0.963411 1.507840 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.2889266 2.1575596 2.1484400 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.1524575289 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 off. Nuclear repulsion after empirical dispersion term = 56.1509571343 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.69D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004138 -0.000000 -0.011099 Rot= 1.000000 -0.000000 0.000289 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70949490 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059474 -0.000000000 0.004811129 2 8 0.001694953 -0.000000000 -0.008996676 3 1 -0.001628060 0.000000000 0.004278590 4 1 -0.000007419 0.000000000 -0.000093043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008996676 RMS 0.003265082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004718945 RMS 0.002508175 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 501 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 R4 A1 R1 0.07065 R2 -0.04418 0.08053 R3 0.09701 -0.04911 0.31688 R4 -0.03888 0.03101 0.03471 0.60387 A1 -0.02343 0.01491 0.05084 0.00809 0.15574 A2 -0.02708 0.04051 -0.05708 0.01168 -0.01028 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03910 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01161 0.01218 0.14890 0.31143 0.60425 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.48559333D-05 EMin= 1.16052138D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00780389 RMS(Int)= 0.00003043 Iteration 2 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.64961 -0.00466 0.00000 0.00000 -0.00000 7.64961 R2 5.92577 -0.00015 0.00000 0.01475 0.01477 5.94054 R3 1.85220 -0.00472 0.00000 -0.00985 -0.00984 1.84236 R4 1.82058 0.00002 0.00000 0.00001 0.00001 1.82059 A1 1.77596 -0.00017 0.00000 0.00015 0.00015 1.77610 A2 2.71357 -0.00007 0.00000 -0.00898 -0.00897 2.70460 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013325 0.001800 NO RMS Displacement 0.007800 0.001200 NO Predicted change in Energy=-2.238921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009769 -0.000000 -0.695962 2 8 0 -0.042102 -0.000000 3.351705 3 1 0 0.290095 0.000000 2.435112 4 1 0 -0.995769 0.000000 3.214984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.047999 0.000000 3 H 3.143598 0.974934 0.000000 4 H 4.038144 0.963417 1.503877 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.1469532 2.1576585 2.1485176 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.1697589550 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 off. Nuclear repulsion after empirical dispersion term = 56.1682597581 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.67D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004768 -0.000000 -0.000330 Rot= 1.000000 -0.000000 -0.000290 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70951742 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058880 0.000000000 0.004758781 2 8 0.000064174 0.000000000 -0.004760086 3 1 -0.000003115 -0.000000000 0.000000557 4 1 -0.000002180 -0.000000000 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760086 RMS 0.001943194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293231 RMS 0.001496155 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-05 DEPred=-2.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9663D-02 Trust test= 1.01D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07057 R2 -0.04401 0.08027 R3 0.09725 -0.04911 0.31853 R4 -0.03880 0.03094 0.03490 0.60387 A1 -0.02334 0.01483 0.05113 0.00810 0.15577 A2 -0.02724 0.04061 -0.05772 0.01163 -0.01037 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03932 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01218 0.14883 0.31356 0.60427 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16123296D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00016273 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.64961 -0.00329 -0.00000 0.00000 0.00000 7.64961 R2 5.94054 -0.00146 0.00000 -0.00013 -0.00013 5.94041 R3 1.84236 -0.00139 -0.00000 -0.00000 -0.00000 1.84236 R4 1.82059 0.00000 0.00000 0.00000 0.00000 1.82060 A1 1.77610 0.00000 0.00000 0.00004 0.00004 1.77615 A2 2.70460 -0.00088 -0.00000 0.00021 0.00021 2.70481 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.563282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.048 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1436 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9749 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7633 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.9621 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00630476 RMS(Int)= 0.00475688 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00475687 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00475687 Iteration 1 RMS(Cart)= 0.00193897 RMS(Int)= 0.00146554 Iteration 2 RMS(Cart)= 0.00059715 RMS(Int)= 0.00161425 Iteration 3 RMS(Cart)= 0.00018400 RMS(Int)= 0.00171217 Iteration 4 RMS(Cart)= 0.00005671 RMS(Int)= 0.00174626 Iteration 5 RMS(Cart)= 0.00001748 RMS(Int)= 0.00175711 Iteration 6 RMS(Cart)= 0.00000539 RMS(Int)= 0.00176049 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00176153 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00176185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012494 -0.000000 -0.704464 2 8 0 -0.041989 -0.000000 3.355170 3 1 0 0.287761 0.000000 2.432328 4 1 0 -0.996273 0.000000 3.222803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.060000 0.000000 3 H 3.148847 0.979986 0.000000 4 H 4.054754 0.963420 1.507844 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.7185687 2.1447712 2.1357491 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.0096381843 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 off. Nuclear repulsion after empirical dispersion term = 56.0081489124 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.70D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004120 0.000000 -0.011102 Rot= 1.000000 0.000000 0.000287 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70938727 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059706 0.000000000 0.004790280 2 8 0.001703356 0.000000000 -0.008967787 3 1 -0.001636314 -0.000000000 0.004270351 4 1 -0.000007336 -0.000000000 -0.000092845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008967787 RMS 0.003255701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710123 RMS 0.002501356 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 501 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 R4 A1 R1 0.07057 R2 -0.04401 0.08027 R3 0.09725 -0.04911 0.31853 R4 -0.03880 0.03094 0.03490 0.60387 A1 -0.02334 0.01483 0.05113 0.00810 0.15577 A2 -0.02724 0.04061 -0.05772 0.01163 -0.01037 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.03932 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01158 0.01218 0.14884 0.31313 0.60427 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47219010D-05 EMin= 1.15761319D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00792231 RMS(Int)= 0.00003147 Iteration 2 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.00464 0.00000 0.00000 -0.00000 7.67229 R2 5.95046 -0.00015 0.00000 0.01487 0.01489 5.96535 R3 1.85191 -0.00471 0.00000 -0.00983 -0.00982 1.84209 R4 1.82060 0.00002 0.00000 0.00001 0.00001 1.82061 A1 1.77615 -0.00017 0.00000 0.00014 0.00014 1.77629 A2 2.71088 -0.00007 0.00000 -0.00916 -0.00915 2.70173 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013463 0.001800 NO RMS Displacement 0.007918 0.001200 NO Predicted change in Energy=-2.232036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009422 0.000000 -0.704629 2 8 0 -0.042882 0.000000 3.355034 3 1 0 0.291674 -0.000000 2.439453 4 1 0 -0.996221 -0.000000 3.215980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.059999 0.000000 3 H 3.156725 0.974790 0.000000 4 H 4.047530 0.963427 1.503885 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 506.5558084 2.1448749 2.1358313 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 56.0270309542 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 off. Nuclear repulsion after empirical dispersion term = 56.0255429014 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.67D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004840 0.000000 -0.000291 Rot= 1.000000 0.000000 -0.000292 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70940972 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059089 -0.000000000 0.004737433 2 8 0.000064239 -0.000000000 -0.004739054 3 1 -0.000002689 0.000000000 0.000000747 4 1 -0.000002462 0.000000000 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004739054 RMS 0.001934544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280194 RMS 0.001489860 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-05 DEPred=-2.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0137D-02 Trust test= 1.01D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07049 R2 -0.04382 0.07999 R3 0.09752 -0.04909 0.32032 R4 -0.03871 0.03085 0.03512 0.60387 A1 -0.02323 0.01474 0.05144 0.00811 0.15579 A2 -0.02741 0.04071 -0.05842 0.01158 -0.01046 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03955 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.01218 0.14877 0.31539 0.60429 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15806934D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00014025 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.00328 -0.00000 0.00000 0.00000 7.67229 R2 5.96535 -0.00145 0.00001 -0.00011 -0.00011 5.96524 R3 1.84209 -0.00138 -0.00000 -0.00000 -0.00000 1.84208 R4 1.82061 0.00000 0.00000 0.00000 0.00000 1.82062 A1 1.77629 0.00000 0.00000 0.00004 0.00004 1.77633 A2 2.70173 -0.00088 -0.00000 0.00018 0.00018 2.70191 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.841704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.06 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1567 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9748 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7739 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.7977 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00632002 RMS(Int)= 0.00475421 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00475420 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00475420 Iteration 1 RMS(Cart)= 0.00194146 RMS(Int)= 0.00146307 Iteration 2 RMS(Cart)= 0.00059725 RMS(Int)= 0.00161144 Iteration 3 RMS(Cart)= 0.00018383 RMS(Int)= 0.00170902 Iteration 4 RMS(Cart)= 0.00005659 RMS(Int)= 0.00174296 Iteration 5 RMS(Cart)= 0.00001742 RMS(Int)= 0.00175374 Iteration 6 RMS(Cart)= 0.00000536 RMS(Int)= 0.00175709 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00175813 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00175845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.012142 0.000000 -0.713133 2 8 0 -0.042763 0.000000 3.358497 3 1 0 0.289346 -0.000000 2.436669 4 1 0 -0.996732 -0.000000 3.223806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.072000 0.000000 3 H 3.161976 0.979828 0.000000 4 H 4.064149 0.963430 1.507840 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.1192093 2.1321019 2.1231753 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.8677563932 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 off. Nuclear repulsion after empirical dispersion term = 55.8662781846 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.70D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004105 -0.000000 -0.011107 Rot= 1.000000 -0.000000 0.000285 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70928016 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059909 -0.000000000 0.004766784 2 8 0.001711999 -0.000000000 -0.008935377 3 1 -0.001644946 0.000000000 0.004261209 4 1 -0.000007144 0.000000000 -0.000092617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935377 RMS 0.003245126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004700124 RMS 0.002493655 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 501 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 R4 A1 R1 0.07049 R2 -0.04382 0.07999 R3 0.09752 -0.04909 0.32032 R4 -0.03871 0.03085 0.03512 0.60387 A1 -0.02323 0.01474 0.05144 0.00811 0.15579 A2 -0.02741 0.04071 -0.05842 0.01158 -0.01046 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03955 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01154 0.01218 0.14878 0.31495 0.60428 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.45738415D-05 EMin= 1.15438333D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00804856 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.69496 -0.00462 0.00000 0.00000 0.00000 7.69496 R2 5.97527 -0.00014 0.00000 0.01500 0.01502 5.99028 R3 1.85161 -0.00470 0.00000 -0.00981 -0.00980 1.84181 R4 1.82062 0.00002 0.00000 0.00001 0.00001 1.82063 A1 1.77633 -0.00016 0.00000 0.00013 0.00013 1.77646 A2 2.70801 -0.00007 0.00000 -0.00935 -0.00934 2.69867 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002756 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013611 0.001800 NO RMS Displacement 0.008044 0.001200 NO Predicted change in Energy=-2.224064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009020 0.000000 -0.713274 2 8 0 -0.043694 0.000000 3.358385 3 1 0 0.293348 -0.000000 2.443871 4 1 0 -0.996680 -0.000000 3.216856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.072000 0.000000 3 H 3.169922 0.974645 0.000000 4 H 4.056766 0.963438 1.503887 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.9346033 2.1322102 2.1232619 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.8852331658 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 off. Nuclear repulsion after empirical dispersion term = 55.8837561970 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.68D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004917 0.000000 -0.000249 Rot= 1.000000 0.000000 -0.000293 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70930253 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059261 -0.000000000 0.004713526 2 8 0.000064365 -0.000000000 -0.004715554 3 1 -0.000002490 0.000000000 0.000001053 4 1 -0.000002614 0.000000000 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715554 RMS 0.001924869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265496 RMS 0.001482792 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-05 DEPred=-2.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0648D-02 Trust test= 1.01D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07039 R2 -0.04362 0.07968 R3 0.09779 -0.04907 0.32223 R4 -0.03861 0.03075 0.03535 0.60386 A1 -0.02312 0.01465 0.05178 0.00812 0.15582 A2 -0.02759 0.04080 -0.05915 0.01152 -0.01055 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03980 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.01218 0.14870 0.31734 0.60431 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15468273D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00013157 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.69496 -0.00327 0.00000 0.00000 0.00000 7.69496 R2 5.99028 -0.00144 0.00001 -0.00011 -0.00010 5.99019 R3 1.84181 -0.00137 -0.00000 -0.00000 -0.00000 1.84181 R4 1.82063 0.00000 0.00000 0.00000 0.00000 1.82064 A1 1.77646 0.00000 0.00000 0.00004 0.00004 1.77651 A2 2.69867 -0.00089 -0.00000 0.00017 0.00017 2.69884 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.786996D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.072 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.1699 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9746 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7839 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.6227 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00633572 RMS(Int)= 0.00475122 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00475122 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00475122 Iteration 1 RMS(Cart)= 0.00194410 RMS(Int)= 0.00146053 Iteration 2 RMS(Cart)= 0.00059735 RMS(Int)= 0.00160855 Iteration 3 RMS(Cart)= 0.00018364 RMS(Int)= 0.00170577 Iteration 4 RMS(Cart)= 0.00005646 RMS(Int)= 0.00173954 Iteration 5 RMS(Cart)= 0.00001736 RMS(Int)= 0.00175026 Iteration 6 RMS(Cart)= 0.00000534 RMS(Int)= 0.00175358 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.00175461 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00175493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011739 0.000000 -0.721783 2 8 0 -0.043566 0.000000 3.361842 3 1 0 0.291017 -0.000000 2.441078 4 1 0 -0.997196 -0.000000 3.224701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.084000 0.000000 3 H 3.175167 0.979669 0.000000 4 H 4.073412 0.963441 1.507832 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 506.4926000 2.1195496 2.1107168 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.7267970699 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 off. Nuclear repulsion after empirical dispersion term = 55.7253298656 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.71D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004100 -0.000000 -0.011116 Rot= 1.000000 -0.000000 0.000283 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70917362 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000060082 -0.000000000 0.004740890 2 8 0.001720813 -0.000000000 -0.008899764 3 1 -0.001654035 0.000000000 0.004251290 4 1 -0.000006696 0.000000000 -0.000092416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008899764 RMS 0.003233478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689128 RMS 0.002485181 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 501 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 R4 A1 R1 0.07039 R2 -0.04362 0.07968 R3 0.09779 -0.04907 0.32223 R4 -0.03861 0.03075 0.03535 0.60386 A1 -0.02312 0.01465 0.05178 0.00812 0.15582 A2 -0.02759 0.04080 -0.05915 0.01152 -0.01055 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.03980 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01151 0.01218 0.14871 0.31690 0.60430 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.44137020D-05 EMin= 1.15091155D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817951 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71764 -0.00460 0.00000 0.00000 0.00000 7.71764 R2 6.00020 -0.00014 0.00000 0.01513 0.01515 6.01535 R3 1.85131 -0.00469 0.00000 -0.00979 -0.00977 1.84153 R4 1.82064 0.00002 0.00000 0.00002 0.00002 1.82065 A1 1.77651 -0.00016 0.00000 0.00013 0.00013 1.77663 A2 2.70498 -0.00006 0.00000 -0.00955 -0.00953 2.69545 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.013765 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-2.215839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008566 -0.000000 -0.721899 2 8 0 -0.044537 -0.000000 3.361756 3 1 0 0.295108 0.000000 2.448362 4 1 0 -0.997143 0.000000 3.217619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.084000 0.000000 3 H 3.183184 0.974498 0.000000 4 H 4.065864 0.963449 1.503885 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.2862877 2.1196631 2.1108083 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.7443617626 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 off. Nuclear repulsion after empirical dispersion term = 55.7428958178 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.68D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004997 -0.000000 -0.000206 Rot= 1.000000 -0.000000 -0.000295 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70919591 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059389 0.000000000 0.004687407 2 8 0.000064463 0.000000000 -0.004689648 3 1 -0.000002375 -0.000000000 0.000001170 4 1 -0.000002699 -0.000000000 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689648 RMS 0.001914251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249266 RMS 0.001475011 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-05 DEPred=-2.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1181D-02 Trust test= 1.01D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07028 R2 -0.04340 0.07936 R3 0.09807 -0.04905 0.32423 R4 -0.03851 0.03065 0.03560 0.60386 A1 -0.02300 0.01455 0.05213 0.00813 0.15585 A2 -0.02776 0.04091 -0.05992 0.01147 -0.01065 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04005 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.01218 0.14862 0.31939 0.60434 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15118579D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00012310 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71764 -0.00325 0.00000 0.00000 0.00000 7.71764 R2 6.01535 -0.00143 0.00001 -0.00010 -0.00009 6.01525 R3 1.84153 -0.00136 -0.00000 -0.00000 -0.00001 1.84153 R4 1.82065 0.00000 0.00000 0.00001 0.00001 1.82066 A1 1.77663 0.00000 0.00000 0.00004 0.00004 1.77667 A2 2.69545 -0.00089 -0.00000 0.00016 0.00016 2.69560 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.596115D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.084 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.1832 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9745 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7936 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.4378 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00635230 RMS(Int)= 0.00474823 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00474823 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00474823 Iteration 1 RMS(Cart)= 0.00194673 RMS(Int)= 0.00145778 Iteration 2 RMS(Cart)= 0.00059741 RMS(Int)= 0.00160542 Iteration 3 RMS(Cart)= 0.00018343 RMS(Int)= 0.00170227 Iteration 4 RMS(Cart)= 0.00005633 RMS(Int)= 0.00173586 Iteration 5 RMS(Cart)= 0.00001730 RMS(Int)= 0.00174651 Iteration 6 RMS(Cart)= 0.00000531 RMS(Int)= 0.00174981 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00175083 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00175114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011285 -0.000000 -0.730414 2 8 0 -0.044399 -0.000000 3.365207 3 1 0 0.292773 0.000000 2.445560 4 1 0 -0.997666 0.000000 3.225485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.096000 0.000000 3 H 3.188424 0.979508 0.000000 4 H 4.082539 0.963452 1.507818 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.8387014 2.1071132 2.0983723 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.5867540436 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 off. Nuclear repulsion after empirical dispersion term = 55.5852977839 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.71D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004096 0.000000 -0.011125 Rot= 1.000000 0.000000 0.000282 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70906771 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000060188 0.000000000 0.004712966 2 8 0.001729886 0.000000000 -0.008861055 3 1 -0.001663494 -0.000000000 0.004240263 4 1 -0.000006204 -0.000000000 -0.000092174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861055 RMS 0.003220793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004677028 RMS 0.002475939 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 501 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 R4 A1 R1 0.07028 R2 -0.04340 0.07936 R3 0.09807 -0.04905 0.32423 R4 -0.03851 0.03065 0.03560 0.60386 A1 -0.02300 0.01455 0.05213 0.00813 0.15585 A2 -0.02776 0.04091 -0.05992 0.01147 -0.01065 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04005 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01147 0.01218 0.14863 0.31894 0.60433 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.42293348D-05 EMin= 1.14732543D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829805 RMS(Int)= 0.00003489 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74032 -0.00458 0.00000 0.00000 0.00000 7.74032 R2 6.02525 -0.00013 0.00000 0.01525 0.01527 6.04052 R3 1.85100 -0.00468 0.00000 -0.00976 -0.00974 1.84126 R4 1.82066 0.00002 0.00000 0.00002 0.00002 1.82068 A1 1.77667 -0.00016 0.00000 0.00012 0.00012 1.77680 A2 2.70178 -0.00006 0.00000 -0.00972 -0.00971 2.69207 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.013905 0.001800 NO RMS Displacement 0.008293 0.001200 NO Predicted change in Energy=-2.206430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008066 0.000000 -0.730507 2 8 0 -0.045407 0.000000 3.365144 3 1 0 0.296944 -0.000000 2.452918 4 1 0 -0.997609 -0.000000 3.218284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.096000 0.000000 3 H 3.196505 0.974351 0.000000 4 H 4.074841 0.963460 1.503879 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 504.6143402 2.1072309 2.0984678 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.6043916450 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 off. Nuclear repulsion after empirical dispersion term = 55.6029366654 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.69D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005068 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000296 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70908990 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059451 -0.000000000 0.004659542 2 8 0.000064558 -0.000000000 -0.004661935 3 1 -0.000002616 0.000000000 0.000001320 4 1 -0.000002491 0.000000000 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661935 RMS 0.001902908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231884 RMS 0.001466692 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-05 DEPred=-2.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1665D-02 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07015 R2 -0.04316 0.07903 R3 0.09832 -0.04903 0.32626 R4 -0.03840 0.03055 0.03585 0.60386 A1 -0.02289 0.01446 0.05248 0.00814 0.15588 A2 -0.02794 0.04100 -0.06069 0.01141 -0.01075 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04031 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.01218 0.14855 0.32147 0.60436 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14775879D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00012420 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74032 -0.00323 0.00000 0.00000 0.00000 7.74032 R2 6.04052 -0.00142 0.00001 -0.00010 -0.00009 6.04043 R3 1.84126 -0.00135 -0.00001 -0.00000 -0.00001 1.84125 R4 1.82068 0.00000 0.00000 0.00000 0.00000 1.82068 A1 1.77680 0.00000 0.00000 0.00004 0.00004 1.77684 A2 2.69207 -0.00089 -0.00001 0.00016 0.00016 2.69223 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.715712D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.096 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.1965 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9744 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.803 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.2442 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00636942 RMS(Int)= 0.00474512 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00474511 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00474511 Iteration 1 RMS(Cart)= 0.00194940 RMS(Int)= 0.00145491 Iteration 2 RMS(Cart)= 0.00059745 RMS(Int)= 0.00160216 Iteration 3 RMS(Cart)= 0.00018320 RMS(Int)= 0.00169862 Iteration 4 RMS(Cart)= 0.00005619 RMS(Int)= 0.00173203 Iteration 5 RMS(Cart)= 0.00001723 RMS(Int)= 0.00174261 Iteration 6 RMS(Cart)= 0.00000529 RMS(Int)= 0.00174588 Iteration 7 RMS(Cart)= 0.00000162 RMS(Int)= 0.00174689 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00174720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010790 0.000000 -0.739030 2 8 0 -0.045257 0.000000 3.368587 3 1 0 0.294597 -0.000000 2.450100 4 1 0 -0.998137 -0.000000 3.226180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.108000 0.000000 3 H 3.201734 0.979346 0.000000 4 H 4.091556 0.963463 1.507800 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.1634088 2.0947899 2.0861392 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.4476038073 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 off. Nuclear repulsion after empirical dispersion term = 55.4461584338 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.72D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004100 -0.000000 -0.011138 Rot= 1.000000 -0.000000 0.000280 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70896245 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000060224 -0.000000000 0.004683528 2 8 0.001739133 -0.000000000 -0.008819985 3 1 -0.001673379 0.000000000 0.004228413 4 1 -0.000005530 0.000000000 -0.000091957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819985 RMS 0.003207335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664175 RMS 0.002466144 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 501 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 R4 A1 R1 0.07015 R2 -0.04316 0.07903 R3 0.09832 -0.04903 0.32626 R4 -0.03840 0.03055 0.03585 0.60386 A1 -0.02289 0.01446 0.05248 0.00814 0.15588 A2 -0.02794 0.04100 -0.06069 0.01141 -0.01075 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04031 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01144 0.01218 0.14856 0.32101 0.60435 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.40258040D-05 EMin= 1.14379337D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00839816 RMS(Int)= 0.00003584 Iteration 2 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76299 -0.00456 0.00000 0.00000 0.00000 7.76299 R2 6.05040 -0.00013 0.00000 0.01536 0.01538 6.06578 R3 1.85070 -0.00466 0.00000 -0.00973 -0.00972 1.84098 R4 1.82068 0.00002 0.00000 0.00002 0.00002 1.82070 A1 1.77684 -0.00016 0.00000 0.00012 0.00012 1.77696 A2 2.69844 -0.00006 0.00000 -0.00987 -0.00986 2.68858 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.014025 0.001800 NO RMS Displacement 0.008392 0.001200 NO Predicted change in Energy=-2.196106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.007534 -0.000000 -0.739104 2 8 0 -0.046298 -0.000000 3.368543 3 1 0 0.298833 0.000000 2.457522 4 1 0 -0.998075 0.000000 3.218877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.108000 0.000000 3 H 3.209871 0.974205 0.000000 4 H 4.083731 0.963472 1.503872 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.9266030 2.0949107 2.0862379 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.4653004710 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 off. Nuclear repulsion after empirical dispersion term = 55.4638563992 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.69D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005125 -0.000000 -0.000136 Rot= 1.000000 -0.000000 -0.000297 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70898454 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059448 0.000000000 0.004630498 2 8 0.000064698 0.000000000 -0.004633014 3 1 -0.000003091 -0.000000000 0.000001482 4 1 -0.000002160 -0.000000000 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633014 RMS 0.001891077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003213708 RMS 0.001458003 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-05 DEPred=-2.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2069D-02 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07000 R2 -0.04293 0.07872 R3 0.09854 -0.04901 0.32827 R4 -0.03831 0.03046 0.03608 0.60385 A1 -0.02279 0.01437 0.05281 0.00815 0.15591 A2 -0.02810 0.04110 -0.06145 0.01135 -0.01085 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04056 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.01218 0.14849 0.32355 0.60439 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14456915D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00013473 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76299 -0.00321 0.00000 0.00000 0.00000 7.76299 R2 6.06578 -0.00141 0.00001 -0.00011 -0.00010 6.06567 R3 1.84098 -0.00133 -0.00001 -0.00000 -0.00001 1.84097 R4 1.82070 0.00000 0.00000 0.00000 0.00000 1.82070 A1 1.77696 0.00000 0.00000 0.00004 0.00004 1.77700 A2 2.68858 -0.00089 -0.00001 0.00018 0.00017 2.68876 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-5.080806D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.108 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2099 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9742 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8121 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.0445 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00638689 RMS(Int)= 0.00474190 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00474189 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00474189 Iteration 1 RMS(Cart)= 0.00195210 RMS(Int)= 0.00145196 Iteration 2 RMS(Cart)= 0.00059746 RMS(Int)= 0.00159881 Iteration 3 RMS(Cart)= 0.00018296 RMS(Int)= 0.00169486 Iteration 4 RMS(Cart)= 0.00005604 RMS(Int)= 0.00172808 Iteration 5 RMS(Cart)= 0.00001716 RMS(Int)= 0.00173858 Iteration 6 RMS(Cart)= 0.00000526 RMS(Int)= 0.00174183 Iteration 7 RMS(Cart)= 0.00000161 RMS(Int)= 0.00174283 Iteration 8 RMS(Cart)= 0.00000049 RMS(Int)= 0.00174313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.010267 -0.000000 -0.747636 2 8 0 -0.046132 -0.000000 3.371978 3 1 0 0.296467 0.000000 2.454684 4 1 0 -0.998609 0.000000 3.226813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.120000 0.000000 3 H 3.215084 0.979184 0.000000 4 H 4.100497 0.963475 1.507782 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 504.4742268 2.0825769 2.0740150 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.3093224403 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 off. Nuclear repulsion after empirical dispersion term = 55.3078878957 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.72D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004110 0.000000 -0.011154 Rot= 1.000000 0.000000 0.000279 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70885787 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000060188 0.000000000 0.004653147 2 8 0.001748458 0.000000000 -0.008777270 3 1 -0.001683584 -0.000000000 0.004215899 4 1 -0.000004686 -0.000000000 -0.000091777 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777270 RMS 0.003193348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004650803 RMS 0.002455978 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 501 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 R4 A1 R1 0.07000 R2 -0.04293 0.07872 R3 0.09854 -0.04901 0.32827 R4 -0.03831 0.03046 0.03608 0.60385 A1 -0.02279 0.01437 0.05281 0.00815 0.15591 A2 -0.02810 0.04110 -0.06145 0.01135 -0.01085 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04056 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01140 0.01218 0.14849 0.32308 0.60437 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38051239D-05 EMin= 1.14048326D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847344 RMS(Int)= 0.00003658 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00453 0.00000 0.00000 0.00000 7.78567 R2 6.07563 -0.00012 0.00000 0.01544 0.01546 6.09109 R3 1.85039 -0.00465 0.00000 -0.00970 -0.00968 1.84071 R4 1.82070 0.00002 0.00000 0.00002 0.00002 1.82072 A1 1.77700 -0.00016 0.00000 0.00012 0.00012 1.77712 A2 2.69501 -0.00006 0.00000 -0.00998 -0.00997 2.68504 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.014117 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-2.184980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006984 0.000000 -0.747696 2 8 0 -0.047201 0.000000 3.371948 3 1 0 0.300748 -0.000000 2.462154 4 1 0 -0.998538 -0.000000 3.219432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.120000 0.000000 3 H 3.223265 0.974060 0.000000 4 H 4.092575 0.963484 1.503865 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.2318937 2.0826995 2.0741155 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.3270622052 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 off. Nuclear repulsion after empirical dispersion term = 55.3256289847 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.70D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005163 0.000000 -0.000112 Rot= 1.000000 0.000000 -0.000297 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70887984 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059380 -0.000000000 0.004600856 2 8 0.000064853 -0.000000000 -0.004603456 3 1 -0.000003771 0.000000000 0.000001655 4 1 -0.000001702 0.000000000 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603456 RMS 0.001878994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003195118 RMS 0.001449123 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-05 DEPred=-2.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2366D-02 Trust test= 1.01D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06984 R2 -0.04269 0.07842 R3 0.09872 -0.04899 0.33019 R4 -0.03822 0.03037 0.03629 0.60385 A1 -0.02269 0.01429 0.05312 0.00816 0.15594 A2 -0.02824 0.04119 -0.06218 0.01130 -0.01094 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04081 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01142 0.01218 0.14843 0.32557 0.60441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14175599D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00015271 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00320 0.00000 0.00000 0.00000 7.78567 R2 6.09109 -0.00140 0.00001 -0.00013 -0.00012 6.09097 R3 1.84071 -0.00132 -0.00001 -0.00000 -0.00001 1.84070 R4 1.82072 0.00000 0.00000 0.00000 0.00000 1.82073 A1 1.77712 0.00000 0.00000 0.00004 0.00004 1.77716 A2 2.68504 -0.00089 -0.00001 0.00020 0.00020 2.68524 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.717563D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.12 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2233 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9741 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8212 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.8416 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640453 RMS(Int)= 0.00473862 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00473862 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00473862 Iteration 1 RMS(Cart)= 0.00195478 RMS(Int)= 0.00144896 Iteration 2 RMS(Cart)= 0.00059746 RMS(Int)= 0.00159540 Iteration 3 RMS(Cart)= 0.00018271 RMS(Int)= 0.00169104 Iteration 4 RMS(Cart)= 0.00005588 RMS(Int)= 0.00172407 Iteration 5 RMS(Cart)= 0.00001709 RMS(Int)= 0.00173450 Iteration 6 RMS(Cart)= 0.00000523 RMS(Int)= 0.00173772 Iteration 7 RMS(Cart)= 0.00000160 RMS(Int)= 0.00173870 Iteration 8 RMS(Cart)= 0.00000049 RMS(Int)= 0.00173901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009729 0.000000 -0.756239 2 8 0 -0.047018 0.000000 3.375371 3 1 0 0.298359 -0.000000 2.459291 4 1 0 -0.999077 -0.000000 3.227414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.132000 0.000000 3 H 3.228457 0.979024 0.000000 4 H 4.109401 0.963487 1.507764 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.7796086 2.0704713 2.0619968 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.1718850069 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 off. Nuclear repulsion after empirical dispersion term = 55.1704612347 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004125 -0.000000 -0.011171 Rot= 1.000000 -0.000000 0.000279 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70875396 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000060084 -0.000000000 0.004622389 2 8 0.001757767 -0.000000000 -0.008733680 3 1 -0.001693969 0.000000000 0.004202929 4 1 -0.000003714 0.000000000 -0.000091638 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733680 RMS 0.003179093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004637163 RMS 0.002445631 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 501 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 R4 A1 R1 0.06984 R2 -0.04269 0.07842 R3 0.09872 -0.04899 0.33019 R4 -0.03822 0.03037 0.03629 0.60385 A1 -0.02269 0.01429 0.05312 0.00816 0.15594 A2 -0.02824 0.04119 -0.06218 0.01130 -0.01094 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04081 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01138 0.01218 0.14843 0.32509 0.60440 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.35709525D-05 EMin= 1.13753692D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00852029 RMS(Int)= 0.00003706 Iteration 2 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80835 -0.00451 0.00000 0.00000 0.00000 7.80835 R2 6.10090 -0.00011 0.00000 0.01549 0.01551 6.11641 R3 1.85009 -0.00464 0.00000 -0.00967 -0.00965 1.84044 R4 1.82073 0.00002 0.00000 0.00002 0.00002 1.82074 A1 1.77716 -0.00016 0.00000 0.00012 0.00012 1.77728 A2 2.69154 -0.00005 0.00000 -0.01005 -0.01004 2.68150 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.014178 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-2.173243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006433 -0.000000 -0.756289 2 8 0 -0.048107 -0.000000 3.375351 3 1 0 0.302661 0.000000 2.466794 4 1 0 -0.998994 0.000000 3.219982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.132000 0.000000 3 H 3.236667 0.973917 0.000000 4 H 4.101417 0.963497 1.503862 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 502.5392677 2.0705942 2.0620979 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.1896516085 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 off. Nuclear repulsion after empirical dispersion term = 55.1882291838 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.71D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005181 -0.000000 -0.000096 Rot= 1.000000 -0.000000 -0.000296 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70877582 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059255 0.000000000 0.004571152 2 8 0.000065008 0.000000000 -0.004573808 3 1 -0.000004585 -0.000000000 0.000001842 4 1 -0.000001168 -0.000000000 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004573808 RMS 0.001866880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003176461 RMS 0.001440216 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-05 DEPred=-2.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2538D-02 Trust test= 1.01D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06966 R2 -0.04246 0.07814 R3 0.09886 -0.04898 0.33199 R4 -0.03814 0.03030 0.03647 0.60385 A1 -0.02261 0.01422 0.05339 0.00817 0.15596 A2 -0.02837 0.04128 -0.06286 0.01126 -0.01102 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04104 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.01218 0.14838 0.32749 0.60444 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13941734D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00017573 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80835 -0.00318 0.00000 0.00000 0.00000 7.80835 R2 6.11641 -0.00139 0.00001 -0.00015 -0.00014 6.11627 R3 1.84044 -0.00131 -0.00000 -0.00000 -0.00001 1.84043 R4 1.82074 0.00000 0.00000 0.00000 0.00000 1.82075 A1 1.77728 0.00000 0.00000 0.00004 0.00004 1.77732 A2 2.68150 -0.00089 -0.00000 0.00023 0.00023 2.68173 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.686586D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.132 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2367 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9739 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8304 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.6386 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642214 RMS(Int)= 0.00473533 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00473532 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00473532 Iteration 1 RMS(Cart)= 0.00195742 RMS(Int)= 0.00144595 Iteration 2 RMS(Cart)= 0.00059744 RMS(Int)= 0.00159197 Iteration 3 RMS(Cart)= 0.00018245 RMS(Int)= 0.00168721 Iteration 4 RMS(Cart)= 0.00005573 RMS(Int)= 0.00172005 Iteration 5 RMS(Cart)= 0.00001702 RMS(Int)= 0.00173040 Iteration 6 RMS(Cart)= 0.00000520 RMS(Int)= 0.00173359 Iteration 7 RMS(Cart)= 0.00000159 RMS(Int)= 0.00173457 Iteration 8 RMS(Cart)= 0.00000049 RMS(Int)= 0.00173486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.009192 -0.000000 -0.764843 2 8 0 -0.047905 -0.000000 3.378763 3 1 0 0.300245 0.000000 2.463902 4 1 0 -0.999539 0.000000 3.228016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.144000 0.000000 3 H 3.241837 0.978866 0.000000 4 H 4.118308 0.963499 1.507749 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.0880813 2.0584702 2.0500819 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.0352671366 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 off. Nuclear repulsion after empirical dispersion term = 55.0338540805 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.74D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004144 0.000000 -0.011190 Rot= 1.000000 0.000000 0.000278 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70865072 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059918 0.000000000 0.004591754 2 8 0.001766961 0.000000000 -0.008689937 3 1 -0.001704376 -0.000000000 0.004189724 4 1 -0.000002667 -0.000000000 -0.000091541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689937 RMS 0.003164807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623481 RMS 0.002435275 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 501 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 R4 A1 R1 0.06966 R2 -0.04246 0.07814 R3 0.09886 -0.04898 0.33199 R4 -0.03814 0.03030 0.03647 0.60385 A1 -0.02261 0.01422 0.05339 0.00817 0.15596 A2 -0.02837 0.04128 -0.06286 0.01126 -0.01102 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04104 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01135 0.01218 0.14838 0.32700 0.60442 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.33281509D-05 EMin= 1.13505618D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00853832 RMS(Int)= 0.00003728 Iteration 2 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.83102 -0.00448 0.00000 0.00000 0.00000 7.83102 R2 6.12618 -0.00011 0.00000 0.01552 0.01554 6.14172 R3 1.84979 -0.00462 0.00000 -0.00964 -0.00962 1.84017 R4 1.82075 0.00002 0.00000 0.00002 0.00002 1.82077 A1 1.77732 -0.00016 0.00000 0.00012 0.00012 1.77744 A2 2.68806 -0.00005 0.00000 -0.01007 -0.01006 2.67800 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.014207 0.001800 NO RMS Displacement 0.008532 0.001200 NO Predicted change in Energy=-2.161138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005895 0.000000 -0.764890 2 8 0 -0.049008 0.000000 3.378746 3 1 0 0.304548 -0.000000 2.471420 4 1 0 -0.999442 -0.000000 3.220561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.144000 0.000000 3 H 3.250061 0.973777 0.000000 4 H 4.110295 0.963509 1.503862 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.8570409 2.0585920 2.0501822 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 55.0530457317 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 off. Nuclear repulsion after empirical dispersion term = 55.0516340469 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.71D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005178 0.000000 -0.000090 Rot= 1.000000 0.000000 -0.000294 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70867246 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059084 -0.000000000 0.004541818 2 8 0.000065144 -0.000000000 -0.004544509 3 1 -0.000005445 0.000000000 0.000002031 4 1 -0.000000616 0.000000000 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544509 RMS 0.001854913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158018 RMS 0.001431414 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-05 DEPred=-2.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2583D-02 Trust test= 1.01D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06946 R2 -0.04224 0.07789 R3 0.09894 -0.04897 0.33363 R4 -0.03808 0.03024 0.03661 0.60385 A1 -0.02255 0.01416 0.05362 0.00817 0.15598 A2 -0.02848 0.04136 -0.06349 0.01122 -0.01108 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04125 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01138 0.01218 0.14834 0.32928 0.60446 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13759534D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00020069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.83102 -0.00316 0.00000 0.00000 0.00000 7.83102 R2 6.14172 -0.00138 0.00001 -0.00017 -0.00017 6.14156 R3 1.84017 -0.00130 -0.00000 -0.00000 -0.00000 1.84017 R4 1.82077 0.00000 0.00000 0.00000 0.00000 1.82077 A1 1.77744 0.00000 0.00000 0.00004 0.00004 1.77748 A2 2.67800 -0.00089 -0.00000 0.00027 0.00026 2.67827 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-7.857484D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.144 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2501 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9738 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8399 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.4383 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643952 RMS(Int)= 0.00473205 Iteration 2 RMS(Cart)= 0.00001375 RMS(Int)= 0.00473205 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00473205 Iteration 1 RMS(Cart)= 0.00196001 RMS(Int)= 0.00144296 Iteration 2 RMS(Cart)= 0.00059741 RMS(Int)= 0.00158858 Iteration 3 RMS(Cart)= 0.00018219 RMS(Int)= 0.00168341 Iteration 4 RMS(Cart)= 0.00005557 RMS(Int)= 0.00171606 Iteration 5 RMS(Cart)= 0.00001695 RMS(Int)= 0.00172633 Iteration 6 RMS(Cart)= 0.00000517 RMS(Int)= 0.00172950 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00173046 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00173076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008669 0.000000 -0.773455 2 8 0 -0.048787 0.000000 3.382147 3 1 0 0.302104 -0.000000 2.468500 4 1 0 -0.999992 -0.000000 3.228646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.156000 0.000000 3 H 3.255207 0.978712 0.000000 4 H 4.127253 0.963511 1.507739 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 502.4072963 2.0465709 2.0382679 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.8994469706 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 off. Nuclear repulsion after empirical dispersion term = 54.8980445737 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.74D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004163 -0.000000 -0.011210 Rot= 1.000000 -0.000000 0.000277 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70854814 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059703 -0.000000000 0.004561630 2 8 0.001775948 -0.000000000 -0.008646636 3 1 -0.001714637 0.000000000 0.004176487 4 1 -0.000001608 0.000000000 -0.000091480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008646636 RMS 0.003150684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609936 RMS 0.002425048 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 501 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 R4 A1 R1 0.06946 R2 -0.04224 0.07789 R3 0.09894 -0.04897 0.33363 R4 -0.03808 0.03024 0.03661 0.60385 A1 -0.02255 0.01416 0.05362 0.00817 0.15598 A2 -0.02848 0.04136 -0.06349 0.01122 -0.01108 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04125 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01133 0.01218 0.14835 0.32878 0.60445 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.30819784D-05 EMin= 1.13308823D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00853046 RMS(Int)= 0.00003726 Iteration 2 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.85370 -0.00446 0.00000 0.00000 0.00000 7.85370 R2 6.15145 -0.00010 0.00000 0.01552 0.01554 6.16699 R3 1.84950 -0.00461 0.00000 -0.00960 -0.00958 1.83991 R4 1.82077 0.00002 0.00000 0.00002 0.00002 1.82079 A1 1.77749 -0.00016 0.00000 0.00012 0.00012 1.77761 A2 2.68464 -0.00005 0.00000 -0.01006 -0.01004 2.67460 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.014206 0.001800 NO RMS Displacement 0.008524 0.001200 NO Predicted change in Energy=-2.148918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005383 -0.000000 -0.773503 2 8 0 -0.049896 -0.000000 3.382130 3 1 0 0.306386 0.000000 2.476017 4 1 0 -0.999880 0.000000 3.221194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.156000 0.000000 3 H 3.263431 0.973641 0.000000 4 H 4.119242 0.963520 1.503869 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.1918657 2.0466904 2.0383664 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.9172255078 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 off. Nuclear repulsion after empirical dispersion term = 54.9158245062 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.72D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005156 -0.000000 -0.000092 Rot= 1.000000 -0.000000 -0.000291 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70856975 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058881 0.000000000 0.004513153 2 8 0.000065239 0.000000000 -0.004515859 3 1 -0.000006247 -0.000000000 0.000002206 4 1 -0.000000111 -0.000000000 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515859 RMS 0.001843215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139976 RMS 0.001422807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-05 DEPred=-2.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2513D-02 Trust test= 1.01D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06926 R2 -0.04203 0.07767 R3 0.09899 -0.04896 0.33511 R4 -0.03804 0.03020 0.03672 0.60385 A1 -0.02250 0.01411 0.05382 0.00818 0.15599 A2 -0.02857 0.04143 -0.06406 0.01119 -0.01114 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04144 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.01218 0.14831 0.33092 0.60448 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13627097D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00022433 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.85370 -0.00314 0.00000 0.00000 0.00000 7.85370 R2 6.16699 -0.00137 0.00001 -0.00020 -0.00019 6.16680 R3 1.83991 -0.00129 -0.00000 -0.00000 -0.00000 1.83991 R4 1.82079 0.00000 0.00000 0.00000 0.00000 1.82079 A1 1.77761 0.00000 0.00000 0.00005 0.00005 1.77766 A2 2.67460 -0.00089 -0.00000 0.00030 0.00030 2.67489 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.366298D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.156 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.2634 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9736 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8496 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.2431 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645654 RMS(Int)= 0.00472883 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00472883 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00472883 Iteration 1 RMS(Cart)= 0.00196251 RMS(Int)= 0.00144003 Iteration 2 RMS(Cart)= 0.00059736 RMS(Int)= 0.00158524 Iteration 3 RMS(Cart)= 0.00018193 RMS(Int)= 0.00167968 Iteration 4 RMS(Cart)= 0.00005542 RMS(Int)= 0.00171214 Iteration 5 RMS(Cart)= 0.00001688 RMS(Int)= 0.00172234 Iteration 6 RMS(Cart)= 0.00000514 RMS(Int)= 0.00172548 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.00172644 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00172673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008170 -0.000000 -0.782079 2 8 0 -0.049657 -0.000000 3.385519 3 1 0 0.303916 0.000000 2.473068 4 1 0 -1.000436 0.000000 3.229330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.168000 0.000000 3 H 3.268554 0.978561 0.000000 4 H 4.136265 0.963523 1.507735 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.7432041 2.0347712 2.0265527 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.7644065984 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 off. Nuclear repulsion after empirical dispersion term = 54.7630148027 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.75D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004181 0.000000 -0.011228 Rot= 1.000000 0.000000 0.000276 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70844620 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059457 0.000000000 0.004532262 2 8 0.001784654 0.000000000 -0.008604205 3 1 -0.001724596 -0.000000000 0.004163386 4 1 -0.000000601 -0.000000000 -0.000091443 ------------------------------------------------------------------- Cartesian Forces: Max 0.008604205 RMS 0.003136859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004596642 RMS 0.002415040 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 501 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 R4 A1 R1 0.06926 R2 -0.04203 0.07767 R3 0.09899 -0.04896 0.33511 R4 -0.03804 0.03020 0.03672 0.60385 A1 -0.02250 0.01411 0.05382 0.00818 0.15599 A2 -0.02857 0.04143 -0.06406 0.01119 -0.01114 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04144 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01132 0.01218 0.14832 0.33041 0.60447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.28373753D-05 EMin= 1.13161973D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00850242 RMS(Int)= 0.00003704 Iteration 2 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.87638 -0.00443 0.00000 0.00000 0.00000 7.87638 R2 6.17667 -0.00010 0.00000 0.01550 0.01552 6.19219 R3 1.84921 -0.00460 0.00000 -0.00956 -0.00955 1.83966 R4 1.82079 0.00002 0.00000 0.00002 0.00002 1.82081 A1 1.77766 -0.00016 0.00000 0.00013 0.00013 1.77779 A2 2.68130 -0.00004 0.00000 -0.01001 -0.01000 2.67131 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.014182 0.001800 NO RMS Displacement 0.008496 0.001200 NO Predicted change in Energy=-2.136816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004904 0.000000 -0.782131 2 8 0 -0.050767 0.000000 3.385497 3 1 0 0.308163 -0.000000 2.480573 4 1 0 -1.000307 -0.000000 3.221899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.168000 0.000000 3 H 3.276767 0.973509 0.000000 4 H 4.128281 0.963531 1.503881 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 500.5480631 2.0348875 2.0266485 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.7821767344 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 off. Nuclear repulsion after empirical dispersion term = 54.7807863574 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.72D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005120 0.000000 -0.000100 Rot= 1.000000 0.000000 -0.000288 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70846769 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058663 -0.000000000 0.004485305 2 8 0.000065275 -0.000000000 -0.004488009 3 1 -0.000006900 0.000000000 0.000002350 4 1 0.000000288 0.000000000 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488009 RMS 0.001831847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122430 RMS 0.001414441 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-05 DEPred=-2.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2353D-02 Trust test= 1.01D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06906 R2 -0.04183 0.07748 R3 0.09900 -0.04896 0.33644 R4 -0.03800 0.03016 0.03680 0.60385 A1 -0.02246 0.01408 0.05398 0.00818 0.15601 A2 -0.02864 0.04150 -0.06458 0.01118 -0.01119 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04162 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01135 0.01218 0.14829 0.33244 0.60450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13536990D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00024366 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.87638 -0.00312 0.00000 0.00000 0.00000 7.87638 R2 6.19219 -0.00136 0.00000 -0.00022 -0.00021 6.19198 R3 1.83966 -0.00128 -0.00000 -0.00000 -0.00000 1.83966 R4 1.82081 -0.00000 0.00000 0.00000 0.00000 1.82081 A1 1.77779 0.00000 0.00000 0.00005 0.00005 1.77783 A2 2.67131 -0.00089 -0.00000 0.00033 0.00032 2.67163 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.649047D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.168 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.2768 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9735 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8596 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.0545 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00647311 RMS(Int)= 0.00472568 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00472568 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00472568 Iteration 1 RMS(Cart)= 0.00196493 RMS(Int)= 0.00143717 Iteration 2 RMS(Cart)= 0.00059730 RMS(Int)= 0.00158199 Iteration 3 RMS(Cart)= 0.00018167 RMS(Int)= 0.00167603 Iteration 4 RMS(Cart)= 0.00005526 RMS(Int)= 0.00170832 Iteration 5 RMS(Cart)= 0.00001681 RMS(Int)= 0.00171845 Iteration 6 RMS(Cart)= 0.00000511 RMS(Int)= 0.00172156 Iteration 7 RMS(Cart)= 0.00000156 RMS(Int)= 0.00172251 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00172280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.007702 0.000000 -0.790717 2 8 0 -0.050511 0.000000 3.388877 3 1 0 0.305670 -0.000000 2.477598 4 1 0 -1.000869 -0.000000 3.230080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.180000 0.000000 3 H 3.281870 0.978414 0.000000 4 H 4.145362 0.963534 1.507737 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.0994968 2.0230694 2.0149346 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.6301328646 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 off. Nuclear repulsion after empirical dispersion term = 54.6287516101 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.75D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004196 -0.000000 -0.011245 Rot= 1.000000 -0.000000 0.000275 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70834488 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000059196 -0.000000000 0.004503754 2 8 0.001793032 -0.000000000 -0.008562873 3 1 -0.001734130 0.000000000 0.004150534 4 1 0.000000294 0.000000000 -0.000091415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562873 RMS 0.003123400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583650 RMS 0.002405296 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 501 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 R4 A1 R1 0.06906 R2 -0.04183 0.07748 R3 0.09900 -0.04896 0.33644 R4 -0.03800 0.03016 0.03680 0.60385 A1 -0.02246 0.01408 0.05398 0.00818 0.15601 A2 -0.02864 0.04150 -0.06458 0.01118 -0.01119 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04162 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01131 0.01218 0.14830 0.33192 0.60448 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.25983229D-05 EMin= 1.13058182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00846177 RMS(Int)= 0.00003672 Iteration 2 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.00441 0.00000 0.00000 0.00000 7.89905 R2 6.20183 -0.00009 0.00000 0.01547 0.01548 6.21732 R3 1.84893 -0.00458 0.00000 -0.00953 -0.00951 1.83942 R4 1.82081 0.00001 0.00000 0.00001 0.00001 1.82083 A1 1.77783 -0.00016 0.00000 0.00013 0.00013 1.77797 A2 2.67808 -0.00004 0.00000 -0.00995 -0.00994 2.66814 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.014143 0.001800 NO RMS Displacement 0.008455 0.001200 NO Predicted change in Energy=-2.125013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004462 -0.000000 -0.790775 2 8 0 -0.051618 -0.000000 3.388848 3 1 0 0.309872 0.000000 2.485082 4 1 0 -1.000723 0.000000 3.222683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.180000 0.000000 3 H 3.290063 0.973380 0.000000 4 H 4.137420 0.963541 1.503900 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.9273186 2.0231820 2.0150272 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.6478903135 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 off. Nuclear repulsion after empirical dispersion term = 54.6465105003 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005076 -0.000000 -0.000111 Rot= 1.000000 -0.000000 -0.000284 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70836624 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058446 0.000000000 0.004458289 2 8 0.000065242 0.000000000 -0.004460978 3 1 -0.000007336 -0.000000000 0.000002453 4 1 0.000000540 -0.000000000 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460978 RMS 0.001820815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003105385 RMS 0.001406319 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-05 DEPred=-2.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2136D-02 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06887 R2 -0.04165 0.07731 R3 0.09899 -0.04896 0.33766 R4 -0.03798 0.03014 0.03685 0.60385 A1 -0.02243 0.01405 0.05411 0.00818 0.15602 A2 -0.02871 0.04156 -0.06506 0.01116 -0.01124 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04179 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01135 0.01218 0.14827 0.33385 0.60451 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13477767D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00025651 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.00311 0.00000 0.00000 0.00000 7.89906 R2 6.21732 -0.00135 0.00000 -0.00023 -0.00022 6.21709 R3 1.83942 -0.00127 -0.00000 -0.00000 -0.00000 1.83942 R4 1.82083 -0.00000 0.00000 0.00000 0.00000 1.82083 A1 1.77797 0.00000 0.00000 0.00005 0.00005 1.77802 A2 2.66814 -0.00088 -0.00000 0.00034 0.00034 2.66848 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-7.286881D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.18 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.2901 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9734 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.87 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.8732 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648920 RMS(Int)= 0.00472262 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00472261 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00472261 Iteration 1 RMS(Cart)= 0.00196726 RMS(Int)= 0.00143438 Iteration 2 RMS(Cart)= 0.00059724 RMS(Int)= 0.00157883 Iteration 3 RMS(Cart)= 0.00018142 RMS(Int)= 0.00167250 Iteration 4 RMS(Cart)= 0.00005512 RMS(Int)= 0.00170460 Iteration 5 RMS(Cart)= 0.00001675 RMS(Int)= 0.00171467 Iteration 6 RMS(Cart)= 0.00000509 RMS(Int)= 0.00171776 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00171870 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00171898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.007268 -0.000000 -0.799370 2 8 0 -0.051346 -0.000000 3.392220 3 1 0 0.307361 0.000000 2.482085 4 1 0 -1.001290 0.000000 3.230903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.192000 0.000000 3 H 3.295149 0.978272 0.000000 4 H 4.154551 0.963544 1.507746 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 500.4774020 2.0114641 2.0034122 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.4966174698 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 off. Nuclear repulsion after empirical dispersion term = 54.4952466943 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004206 0.000000 -0.011259 Rot= 1.000000 0.000000 0.000274 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70824416 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058936 0.000000000 0.004476076 2 8 0.001801065 0.000000000 -0.008522682 3 1 -0.001743166 -0.000000000 0.004137987 4 1 0.000001037 -0.000000000 -0.000091381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522682 RMS 0.003110313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570954 RMS 0.002395812 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 501 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 R4 A1 R1 0.06887 R2 -0.04165 0.07731 R3 0.09899 -0.04896 0.33766 R4 -0.03798 0.03014 0.03685 0.60385 A1 -0.02243 0.01405 0.05411 0.00818 0.15602 A2 -0.02871 0.04156 -0.06506 0.01116 -0.01124 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04179 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01130 0.01218 0.14828 0.33333 0.60450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.23674683D-05 EMin= 1.12986443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00841680 RMS(Int)= 0.00003635 Iteration 2 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.92173 -0.00439 0.00000 0.00000 0.00000 7.92173 R2 6.22693 -0.00009 0.00000 0.01543 0.01544 6.24237 R3 1.84867 -0.00457 0.00000 -0.00950 -0.00948 1.83919 R4 1.82083 0.00001 0.00000 0.00001 0.00001 1.82085 A1 1.77802 -0.00016 0.00000 0.00014 0.00014 1.77816 A2 2.67496 -0.00004 0.00000 -0.00988 -0.00987 2.66510 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.014098 0.001800 NO RMS Displacement 0.008411 0.001200 NO Predicted change in Energy=-2.113624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004054 0.000000 -0.799436 2 8 0 -0.052449 0.000000 3.392183 3 1 0 0.311517 -0.000000 2.489546 4 1 0 -1.001128 -0.000000 3.223544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.192000 0.000000 3 H 3.303322 0.973255 0.000000 4 H 4.146656 0.963551 1.503925 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.3287647 2.0115729 2.0035017 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.5143618163 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 off. Nuclear repulsion after empirical dispersion term = 54.5129925032 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005028 0.000000 -0.000124 Rot= 1.000000 0.000000 -0.000281 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70826541 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058241 -0.000000000 0.004432000 2 8 0.000065131 -0.000000000 -0.004434671 3 1 -0.000007525 0.000000000 0.000002512 4 1 0.000000635 0.000000000 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004434671 RMS 0.001810079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003088775 RMS 0.001398410 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-05 DEPred=-2.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1899D-02 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06868 R2 -0.04147 0.07714 R3 0.09898 -0.04896 0.33881 R4 -0.03796 0.03012 0.03690 0.60385 A1 -0.02240 0.01403 0.05423 0.00819 0.15603 A2 -0.02876 0.04162 -0.06551 0.01115 -0.01127 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04194 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01218 0.14826 0.33519 0.60453 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13436110D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00026180 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.92173 -0.00309 0.00000 0.00000 0.00000 7.92173 R2 6.24237 -0.00134 0.00000 -0.00023 -0.00023 6.24214 R3 1.83919 -0.00126 -0.00000 -0.00000 -0.00000 1.83918 R4 1.82085 -0.00000 0.00000 0.00000 0.00000 1.82085 A1 1.77816 0.00000 0.00000 0.00005 0.00005 1.77820 A2 2.66510 -0.00088 -0.00000 0.00035 0.00035 2.66545 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-8.067592D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.192 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3033 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9733 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8808 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.6988 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650482 RMS(Int)= 0.00471964 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00471963 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00471963 Iteration 1 RMS(Cart)= 0.00196951 RMS(Int)= 0.00143168 Iteration 2 RMS(Cart)= 0.00059717 RMS(Int)= 0.00157575 Iteration 3 RMS(Cart)= 0.00018117 RMS(Int)= 0.00166906 Iteration 4 RMS(Cart)= 0.00005497 RMS(Int)= 0.00170100 Iteration 5 RMS(Cart)= 0.00001668 RMS(Int)= 0.00171099 Iteration 6 RMS(Cart)= 0.00000506 RMS(Int)= 0.00171406 Iteration 7 RMS(Cart)= 0.00000154 RMS(Int)= 0.00171499 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00171527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006866 0.000000 -0.808038 2 8 0 -0.052165 0.000000 3.395548 3 1 0 0.308994 -0.000000 2.486532 4 1 0 -1.001702 -0.000000 3.231795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.204000 0.000000 3 H 3.308394 0.978133 0.000000 4 H 4.163827 0.963554 1.507760 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.8758449 1.9999546 1.9919848 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.3638564765 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 off. Nuclear repulsion after empirical dispersion term = 54.3624961151 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004210 -0.000000 -0.011271 Rot= 1.000000 -0.000000 0.000273 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70814402 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058692 -0.000000000 0.004449096 2 8 0.001808776 -0.000000000 -0.008483514 3 1 -0.001751683 0.000000000 0.004125749 4 1 0.000001599 0.000000000 -0.000091331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483514 RMS 0.003097554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558505 RMS 0.002386553 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 501 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 R4 A1 R1 0.06868 R2 -0.04147 0.07714 R3 0.09898 -0.04896 0.33881 R4 -0.03796 0.03012 0.03690 0.60385 A1 -0.02240 0.01403 0.05423 0.00819 0.15603 A2 -0.02876 0.04162 -0.06551 0.01115 -0.01127 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04194 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01129 0.01218 0.14827 0.33466 0.60452 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.21461134D-05 EMin= 1.12933708D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00837539 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.94441 -0.00437 0.00000 0.00000 0.00000 7.94441 R2 6.25196 -0.00008 0.00000 0.01539 0.01541 6.26737 R3 1.84840 -0.00456 0.00000 -0.00946 -0.00945 1.83896 R4 1.82085 0.00001 0.00000 0.00001 0.00001 1.82087 A1 1.77820 -0.00016 0.00000 0.00014 0.00014 1.77835 A2 2.67196 -0.00003 0.00000 -0.00981 -0.00980 2.66216 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.014058 0.001800 NO RMS Displacement 0.008369 0.001200 NO Predicted change in Energy=-2.102698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003677 -0.000000 -0.808109 2 8 0 -0.053265 -0.000000 3.395505 3 1 0 0.313105 0.000000 2.493972 4 1 0 -1.001524 0.000000 3.224471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.204000 0.000000 3 H 3.316547 0.973133 0.000000 4 H 4.155976 0.963560 1.503954 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.7494183 2.0000598 1.9920713 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.3815905660 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 off. Nuclear repulsion after empirical dispersion term = 54.3802316865 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.74D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004983 -0.000000 -0.000135 Rot= 1.000000 -0.000000 -0.000277 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70816516 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058055 0.000000000 0.004406249 2 8 0.000064973 0.000000000 -0.004408917 3 1 -0.000007458 -0.000000000 0.000002542 4 1 0.000000540 -0.000000000 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408917 RMS 0.001799566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072484 RMS 0.001390660 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-05 DEPred=-2.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1678D-02 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06850 R2 -0.04130 0.07698 R3 0.09898 -0.04895 0.33994 R4 -0.03794 0.03010 0.03694 0.60384 A1 -0.02238 0.01400 0.05435 0.00819 0.15604 A2 -0.02882 0.04168 -0.06595 0.01114 -0.01131 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04210 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01218 0.14825 0.33651 0.60455 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13397948D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00025902 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.94441 -0.00307 0.00000 0.00000 0.00000 7.94441 R2 6.26737 -0.00133 0.00000 -0.00023 -0.00023 6.26714 R3 1.83896 -0.00125 -0.00000 -0.00000 -0.00000 1.83895 R4 1.82087 -0.00000 0.00000 0.00000 0.00000 1.82087 A1 1.77835 0.00000 0.00000 0.00005 0.00005 1.77839 A2 2.66216 -0.00088 -0.00000 0.00035 0.00034 2.66251 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.892130D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.204 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3165 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9731 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8918 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.5306 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00652005 RMS(Int)= 0.00471672 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00471671 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00471671 Iteration 1 RMS(Cart)= 0.00197169 RMS(Int)= 0.00142904 Iteration 2 RMS(Cart)= 0.00059710 RMS(Int)= 0.00157275 Iteration 3 RMS(Cart)= 0.00018092 RMS(Int)= 0.00166570 Iteration 4 RMS(Cart)= 0.00005483 RMS(Int)= 0.00169747 Iteration 5 RMS(Cart)= 0.00001662 RMS(Int)= 0.00170741 Iteration 6 RMS(Cart)= 0.00000504 RMS(Int)= 0.00171045 Iteration 7 RMS(Cart)= 0.00000153 RMS(Int)= 0.00171137 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00171165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006490 -0.000000 -0.816717 2 8 0 -0.052969 -0.000000 3.398863 3 1 0 0.310576 0.000000 2.490946 4 1 0 -1.002104 0.000000 3.232746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.216000 0.000000 3 H 3.321611 0.977998 0.000000 4 H 4.173177 0.963563 1.507779 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.2917159 1.9885403 1.9806519 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.2318494578 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 off. Nuclear repulsion after empirical dispersion term = 54.2304994428 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.77D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004208 0.000000 -0.011280 Rot= 1.000000 0.000000 0.000271 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70804446 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058472 0.000000000 0.004422604 2 8 0.001816185 0.000000000 -0.008445109 3 1 -0.001759708 -0.000000000 0.004113760 4 1 0.000001994 -0.000000000 -0.000091254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008445109 RMS 0.003085033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546210 RMS 0.002377450 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 501 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 R4 A1 R1 0.06850 R2 -0.04130 0.07698 R3 0.09898 -0.04895 0.33994 R4 -0.03794 0.03010 0.03694 0.60384 A1 -0.02238 0.01400 0.05435 0.00819 0.15604 A2 -0.02882 0.04168 -0.06595 0.01114 -0.01131 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04210 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01129 0.01218 0.14826 0.33597 0.60453 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.19340568D-05 EMin= 1.12886062D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00834445 RMS(Int)= 0.00003578 Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.96708 -0.00434 0.00000 0.00000 0.00000 7.96708 R2 6.27694 -0.00008 0.00000 0.01536 0.01538 6.29231 R3 1.84815 -0.00455 0.00000 -0.00943 -0.00942 1.83873 R4 1.82087 0.00001 0.00000 0.00001 0.00001 1.82088 A1 1.77840 -0.00016 0.00000 0.00015 0.00015 1.77854 A2 2.66905 -0.00003 0.00000 -0.00976 -0.00975 2.65930 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.014029 0.001800 NO RMS Displacement 0.008338 0.001200 NO Predicted change in Energy=-2.092212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003322 -0.000000 -0.816794 2 8 0 -0.054068 -0.000000 3.398816 3 1 0 0.314651 0.000000 2.498370 4 1 0 -1.001912 0.000000 3.225446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.216000 0.000000 3 H 3.329749 0.973014 0.000000 4 H 4.165357 0.963569 1.503988 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.1845688 1.9886426 1.9807359 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.2495785959 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 off. Nuclear repulsion after empirical dispersion term = 54.2482300805 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.74D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004946 -0.000000 -0.000144 Rot= 1.000000 -0.000000 -0.000274 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70806549 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057894 0.000000000 0.004380795 2 8 0.000064756 0.000000000 -0.004383479 3 1 -0.000007167 -0.000000000 0.000002550 4 1 0.000000305 -0.000000000 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383479 RMS 0.001789177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056358 RMS 0.001382996 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-05 DEPred=-2.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1504D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06834 R2 -0.04113 0.07681 R3 0.09899 -0.04894 0.34110 R4 -0.03792 0.03008 0.03700 0.60384 A1 -0.02235 0.01397 0.05449 0.00819 0.15605 A2 -0.02888 0.04173 -0.06640 0.01113 -0.01135 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04225 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01218 0.14823 0.33784 0.60456 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13350779D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00024895 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.96708 -0.00306 0.00000 0.00000 0.00000 7.96709 R2 6.29231 -0.00132 0.00000 -0.00022 -0.00022 6.29209 R3 1.83873 -0.00124 -0.00000 -0.00000 -0.00000 1.83873 R4 1.82088 -0.00000 0.00000 0.00000 0.00000 1.82089 A1 1.77854 0.00000 0.00000 0.00005 0.00005 1.77859 A2 2.65930 -0.00088 -0.00000 0.00033 0.00033 2.65963 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-6.888352D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.216 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3297 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.973 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.903 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.3667 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653499 RMS(Int)= 0.00471385 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00471384 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00471384 Iteration 1 RMS(Cart)= 0.00197380 RMS(Int)= 0.00142644 Iteration 2 RMS(Cart)= 0.00059701 RMS(Int)= 0.00156979 Iteration 3 RMS(Cart)= 0.00018068 RMS(Int)= 0.00166240 Iteration 4 RMS(Cart)= 0.00005469 RMS(Int)= 0.00169401 Iteration 5 RMS(Cart)= 0.00001655 RMS(Int)= 0.00170388 Iteration 6 RMS(Cart)= 0.00000501 RMS(Int)= 0.00170690 Iteration 7 RMS(Cart)= 0.00000152 RMS(Int)= 0.00170781 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00170809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006133 -0.000000 -0.825405 2 8 0 -0.053763 -0.000000 3.402170 3 1 0 0.312122 0.000000 2.495336 4 1 0 -1.002499 0.000000 3.233737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.228000 0.000000 3 H 3.334809 0.977865 0.000000 4 H 4.182580 0.963572 1.507801 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.7205002 1.9772211 1.9694132 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.1005985053 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 off. Nuclear repulsion after empirical dispersion term = 54.0992587664 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.77D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004201 0.000000 -0.011287 Rot= 1.000000 0.000000 0.000270 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70794547 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058280 0.000000000 0.004396345 2 8 0.001823355 0.000000000 -0.008407131 3 1 -0.001767309 -0.000000000 0.004101931 4 1 0.000002234 -0.000000000 -0.000091144 ------------------------------------------------------------------- Cartesian Forces: Max 0.008407131 RMS 0.003072638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533967 RMS 0.002368422 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 501 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 R4 A1 R1 0.06834 R2 -0.04113 0.07681 R3 0.09899 -0.04894 0.34110 R4 -0.03792 0.03008 0.03700 0.60384 A1 -0.02235 0.01397 0.05449 0.00819 0.15605 A2 -0.02888 0.04173 -0.06640 0.01113 -0.01135 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04225 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01128 0.01218 0.14824 0.33730 0.60455 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.17302183D-05 EMin= 1.12830932D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00832916 RMS(Int)= 0.00003568 Iteration 2 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000823 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.98976 -0.00432 0.00000 0.00000 0.00000 7.98976 R2 6.30188 -0.00008 0.00000 0.01535 0.01537 6.31724 R3 1.84790 -0.00453 0.00000 -0.00940 -0.00939 1.83851 R4 1.82089 0.00001 0.00000 0.00001 0.00001 1.82090 A1 1.77859 -0.00016 0.00000 0.00015 0.00015 1.77874 A2 2.66621 -0.00003 0.00000 -0.00974 -0.00972 2.65648 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.014018 0.001800 NO RMS Displacement 0.008323 0.001200 NO Predicted change in Energy=-2.082105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002979 0.000000 -0.825484 2 8 0 -0.054865 0.000000 3.402120 3 1 0 0.316173 -0.000000 2.502754 4 1 0 -1.002294 -0.000000 3.226447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.228000 0.000000 3 H 3.342941 0.972897 0.000000 4 H 4.174772 0.963578 1.504023 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.6285806 1.9773211 1.9694954 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 54.1183295426 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 off. Nuclear repulsion after empirical dispersion term = 54.1169913192 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.75D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004920 0.000000 -0.000147 Rot= 1.000000 0.000000 -0.000271 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70796641 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057759 -0.000000000 0.004355365 2 8 0.000064503 -0.000000000 -0.004358100 3 1 -0.000006697 0.000000000 0.000002554 4 1 -0.000000047 0.000000000 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358100 RMS 0.001778806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040230 RMS 0.001375338 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-05 DEPred=-2.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1400D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06818 R2 -0.04096 0.07662 R3 0.09903 -0.04893 0.34234 R4 -0.03789 0.03005 0.03707 0.60384 A1 -0.02231 0.01394 0.05464 0.00819 0.15606 A2 -0.02895 0.04178 -0.06687 0.01111 -0.01140 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04241 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01133 0.01218 0.14821 0.33923 0.60458 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13284000D-02 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00023263 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.98976 -0.00304 0.00000 0.00000 0.00000 7.98976 R2 6.31724 -0.00131 0.00000 -0.00021 -0.00021 6.31704 R3 1.83851 -0.00123 -0.00000 -0.00000 -0.00000 1.83851 R4 1.82090 -0.00000 0.00000 0.00000 0.00000 1.82090 A1 1.77874 0.00000 0.00000 0.00005 0.00005 1.77879 A2 2.65648 -0.00088 -0.00000 0.00031 0.00031 2.65679 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-5.248279D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.228 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3429 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9729 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9143 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.2054 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00654977 RMS(Int)= 0.00471100 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00471099 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00471099 Iteration 1 RMS(Cart)= 0.00197588 RMS(Int)= 0.00142386 Iteration 2 RMS(Cart)= 0.00059692 RMS(Int)= 0.00156686 Iteration 3 RMS(Cart)= 0.00018043 RMS(Int)= 0.00165912 Iteration 4 RMS(Cart)= 0.00005455 RMS(Int)= 0.00169057 Iteration 5 RMS(Cart)= 0.00001649 RMS(Int)= 0.00170038 Iteration 6 RMS(Cart)= 0.00000499 RMS(Int)= 0.00170337 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00170428 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00170456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005786 0.000000 -0.834098 2 8 0 -0.054553 0.000000 3.405472 3 1 0 0.313648 -0.000000 2.499717 4 1 0 -1.002888 -0.000000 3.234748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.240000 0.000000 3 H 3.348000 0.977735 0.000000 4 H 4.192008 0.963580 1.507826 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.1567722 1.9659969 1.9582685 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.9701071815 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 off. Nuclear repulsion after empirical dispersion term = 53.9687776462 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.78D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004190 -0.000000 -0.011292 Rot= 1.000000 -0.000000 0.000268 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70784706 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000058120 -0.000000000 0.004370042 2 8 0.001830348 -0.000000000 -0.008369182 3 1 -0.001774574 0.000000000 0.004090137 4 1 0.000002346 0.000000000 -0.000090998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369182 RMS 0.003060238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004521649 RMS 0.002359374 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 501 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 R4 A1 R1 0.06818 R2 -0.04096 0.07662 R3 0.09903 -0.04893 0.34234 R4 -0.03789 0.03005 0.03707 0.60384 A1 -0.02231 0.01394 0.05464 0.00819 0.15606 A2 -0.02895 0.04178 -0.06687 0.01111 -0.01140 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04241 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01128 0.01218 0.14822 0.33868 0.60457 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.15326897D-05 EMin= 1.12757566D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00833314 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.00430 0.00000 0.00000 0.00000 8.01244 R2 6.32680 -0.00007 0.00000 0.01536 0.01538 6.34218 R3 1.84765 -0.00452 0.00000 -0.00938 -0.00936 1.83829 R4 1.82090 0.00001 0.00000 0.00001 0.00001 1.82091 A1 1.77879 -0.00016 0.00000 0.00015 0.00015 1.77894 A2 2.66340 -0.00003 0.00000 -0.00974 -0.00973 2.65367 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.014029 0.001800 NO RMS Displacement 0.008327 0.001200 NO Predicted change in Energy=-2.072275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002637 -0.000000 -0.834175 2 8 0 -0.055663 -0.000000 3.405424 3 1 0 0.317690 0.000000 2.507141 4 1 0 -1.002671 0.000000 3.227449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.240000 0.000000 3 H 3.356136 0.972782 0.000000 4 H 4.184189 0.963586 1.504060 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.0753369 1.9660956 1.9583497 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.9878477199 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 off. Nuclear repulsion after empirical dispersion term = 53.9865197141 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.75D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004907 -0.000000 -0.000145 Rot= 1.000000 -0.000000 -0.000269 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70786790 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057650 0.000000000 0.004329681 2 8 0.000064226 0.000000000 -0.004332509 3 1 -0.000006092 -0.000000000 0.000002568 4 1 -0.000000484 -0.000000000 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332509 RMS 0.001768339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003023925 RMS 0.001367603 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-05 DEPred=-2.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1383D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06803 R2 -0.04078 0.07641 R3 0.09910 -0.04890 0.34369 R4 -0.03784 0.03001 0.03718 0.60384 A1 -0.02226 0.01390 0.05483 0.00820 0.15607 A2 -0.02903 0.04183 -0.06737 0.01108 -0.01146 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04258 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.01218 0.14818 0.34071 0.60460 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13189080D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00021126 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.00302 0.00000 0.00000 0.00000 8.01244 R2 6.34218 -0.00130 0.00001 -0.00019 -0.00019 6.34199 R3 1.83829 -0.00122 -0.00000 -0.00000 -0.00000 1.83829 R4 1.82091 0.00000 0.00000 0.00000 0.00000 1.82092 A1 1.77894 0.00000 0.00000 0.00004 0.00004 1.77898 A2 2.65367 -0.00088 -0.00000 0.00028 0.00028 2.65395 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.189196D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.24 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3561 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9728 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9256 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.0443 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00656454 RMS(Int)= 0.00470813 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00470812 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00470812 Iteration 1 RMS(Cart)= 0.00197792 RMS(Int)= 0.00142127 Iteration 2 RMS(Cart)= 0.00059681 RMS(Int)= 0.00156392 Iteration 3 RMS(Cart)= 0.00018018 RMS(Int)= 0.00165583 Iteration 4 RMS(Cart)= 0.00005441 RMS(Int)= 0.00168712 Iteration 5 RMS(Cart)= 0.00001643 RMS(Int)= 0.00169687 Iteration 6 RMS(Cart)= 0.00000496 RMS(Int)= 0.00169984 Iteration 7 RMS(Cart)= 0.00000150 RMS(Int)= 0.00170074 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00170101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005437 -0.000000 -0.842792 2 8 0 -0.055344 -0.000000 3.408773 3 1 0 0.315173 0.000000 2.504102 4 1 0 -1.003273 0.000000 3.235755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.252000 0.000000 3 H 3.361196 0.977606 0.000000 4 H 4.201433 0.963589 1.507851 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.5946496 1.9548677 1.9472178 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.8403797466 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 off. Nuclear repulsion after empirical dispersion term = 53.8390603402 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.78D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004176 0.000000 -0.011295 Rot= 1.000000 0.000000 0.000266 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70774924 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057990 0.000000000 0.004343416 2 8 0.001837228 0.000000000 -0.008330837 3 1 -0.001781600 -0.000000000 0.004078232 4 1 0.000002362 -0.000000000 -0.000090811 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330837 RMS 0.003047693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509121 RMS 0.002350206 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 501 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 R4 A1 R1 0.06803 R2 -0.04078 0.07641 R3 0.09910 -0.04890 0.34369 R4 -0.03784 0.03001 0.03718 0.60384 A1 -0.02226 0.01390 0.05483 0.00820 0.15607 A2 -0.02903 0.04183 -0.06737 0.01108 -0.01146 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04258 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01127 0.01218 0.14819 0.34016 0.60459 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.13390759D-05 EMin= 1.12657230D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00835860 RMS(Int)= 0.00003603 Iteration 2 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.03512 -0.00428 0.00000 0.00000 0.00000 8.03512 R2 6.35174 -0.00007 0.00000 0.01539 0.01541 6.36715 R3 1.84741 -0.00451 0.00000 -0.00935 -0.00933 1.83808 R4 1.82092 0.00001 0.00000 0.00001 0.00001 1.82093 A1 1.77898 -0.00016 0.00000 0.00015 0.00015 1.77913 A2 2.66059 -0.00002 0.00000 -0.00977 -0.00976 2.65083 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.014066 0.001800 NO RMS Displacement 0.008352 0.001200 NO Predicted change in Energy=-2.062600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002285 0.000000 -0.842864 2 8 0 -0.056469 0.000000 3.408730 3 1 0 0.319221 -0.000000 2.511546 4 1 0 -1.003044 -0.000000 3.228427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.252000 0.000000 3 H 3.369349 0.972667 0.000000 4 H 4.193579 0.963594 1.504096 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 496.5186351 1.9549659 1.9472987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.8581374844 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 off. Nuclear repulsion after empirical dispersion term = 53.8568196199 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004910 0.000000 -0.000137 Rot= 1.000000 0.000000 -0.000268 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70776998 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057568 -0.000000000 0.004303467 2 8 0.000063936 -0.000000000 -0.004306432 3 1 -0.000005394 0.000000000 0.000002599 4 1 -0.000000974 0.000000000 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004306432 RMS 0.001757665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007271 RMS 0.001359710 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-2.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1464D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06789 R2 -0.04059 0.07618 R3 0.09920 -0.04886 0.34520 R4 -0.03779 0.02996 0.03731 0.60384 A1 -0.02220 0.01384 0.05505 0.00820 0.15609 A2 -0.02912 0.04188 -0.06792 0.01105 -0.01152 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04276 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.01218 0.14814 0.34231 0.60463 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13059350D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00018598 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.03512 -0.00301 0.00000 0.00000 0.00000 8.03512 R2 6.36715 -0.00129 0.00001 -0.00017 -0.00016 6.36699 R3 1.83808 -0.00121 -0.00000 -0.00000 -0.00001 1.83807 R4 1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 A1 1.77913 0.00000 0.00000 0.00004 0.00004 1.77917 A2 2.65083 -0.00088 -0.00000 0.00025 0.00024 2.65107 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-9.108108D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.252 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3693 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9727 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9367 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.8814 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657944 RMS(Int)= 0.00470521 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00470521 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00470521 Iteration 1 RMS(Cart)= 0.00197996 RMS(Int)= 0.00141864 Iteration 2 RMS(Cart)= 0.00059669 RMS(Int)= 0.00156093 Iteration 3 RMS(Cart)= 0.00017993 RMS(Int)= 0.00165249 Iteration 4 RMS(Cart)= 0.00005426 RMS(Int)= 0.00168362 Iteration 5 RMS(Cart)= 0.00001637 RMS(Int)= 0.00169331 Iteration 6 RMS(Cart)= 0.00000494 RMS(Int)= 0.00169625 Iteration 7 RMS(Cart)= 0.00000149 RMS(Int)= 0.00169714 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00169741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.005076 0.000000 -0.851483 2 8 0 -0.056145 0.000000 3.412078 3 1 0 0.316715 -0.000000 2.508509 4 1 0 -1.003654 -0.000000 3.236734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.264000 0.000000 3 H 3.374413 0.977477 0.000000 4 H 4.210826 0.963597 1.507875 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.0281407 1.9438334 1.9362609 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.7114205542 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 off. Nuclear repulsion after empirical dispersion term = 53.7101112003 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.79D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004159 0.000000 -0.011297 Rot= 1.000000 0.000000 0.000263 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70765203 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057891 -0.000000000 0.004316197 2 8 0.001844058 -0.000000000 -0.008291667 3 1 -0.001788479 0.000000000 0.004066052 4 1 0.000002311 0.000000000 -0.000090581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008291667 RMS 0.003034865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496242 RMS 0.002340818 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 501 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 R4 A1 R1 0.06789 R2 -0.04059 0.07618 R3 0.09920 -0.04886 0.34520 R4 -0.03779 0.02996 0.03731 0.60384 A1 -0.02220 0.01384 0.05505 0.00820 0.15609 A2 -0.02912 0.04188 -0.06792 0.01105 -0.01152 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04276 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01125 0.01218 0.14815 0.34177 0.60461 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.11466173D-05 EMin= 1.12523040D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00840658 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05779 -0.00426 0.00000 0.00000 0.00000 8.05779 R2 6.37672 -0.00006 0.00000 0.01545 0.01546 6.39218 R3 1.84716 -0.00450 0.00000 -0.00932 -0.00930 1.83786 R4 1.82093 0.00001 0.00000 0.00001 0.00001 1.82095 A1 1.77918 -0.00016 0.00000 0.00015 0.00015 1.77932 A2 2.65774 -0.00002 0.00000 -0.00984 -0.00983 2.64791 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.014129 0.001800 NO RMS Displacement 0.008400 0.001200 NO Predicted change in Energy=-2.052941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001911 0.000000 -0.851546 2 8 0 -0.057289 0.000000 3.412043 3 1 0 0.320787 -0.000000 2.515985 4 1 0 -1.003416 -0.000000 3.229356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.264000 0.000000 3 H 3.382595 0.972553 0.000000 4 H 4.202909 0.963603 1.504131 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 495.9524608 1.9439322 1.9363425 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.7292027524 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 off. Nuclear repulsion after empirical dispersion term = 53.7278949514 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004929 0.000000 -0.000122 Rot= 1.000000 0.000000 -0.000267 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70767267 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057510 -0.000000000 0.004276474 2 8 0.000063638 -0.000000000 -0.004279614 3 1 -0.000004637 0.000000000 0.000002647 4 1 -0.000001492 0.000000000 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279614 RMS 0.001746681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990108 RMS 0.001351581 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 98 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-05 DEPred=-2.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1648D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06775 R2 -0.04038 0.07591 R3 0.09935 -0.04881 0.34688 R4 -0.03772 0.02989 0.03749 0.60384 A1 -0.02212 0.01378 0.05532 0.00821 0.15611 A2 -0.02922 0.04193 -0.06852 0.01100 -0.01160 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04296 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.01218 0.14809 0.34407 0.60466 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12889959D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00015795 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05779 -0.00299 0.00000 0.00000 0.00000 8.05779 R2 6.39218 -0.00128 0.00001 -0.00014 -0.00013 6.39204 R3 1.83786 -0.00120 -0.00001 -0.00000 -0.00001 1.83785 R4 1.82095 0.00000 0.00000 0.00000 0.00000 1.82095 A1 1.77932 0.00000 0.00000 0.00004 0.00004 1.77936 A2 2.64791 -0.00088 -0.00001 0.00021 0.00020 2.64812 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.416986D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.264 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3826 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9726 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9477 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.7143 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00659461 RMS(Int)= 0.00470222 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00470221 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00470221 Iteration 1 RMS(Cart)= 0.00198200 RMS(Int)= 0.00141594 Iteration 2 RMS(Cart)= 0.00059655 RMS(Int)= 0.00155786 Iteration 3 RMS(Cart)= 0.00017966 RMS(Int)= 0.00164906 Iteration 4 RMS(Cart)= 0.00005411 RMS(Int)= 0.00168003 Iteration 5 RMS(Cart)= 0.00001630 RMS(Int)= 0.00168965 Iteration 6 RMS(Cart)= 0.00000491 RMS(Int)= 0.00169257 Iteration 7 RMS(Cart)= 0.00000148 RMS(Int)= 0.00169346 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00169372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004693 0.000000 -0.860165 2 8 0 -0.056960 0.000000 3.415390 3 1 0 0.318294 -0.000000 2.512951 4 1 0 -1.004034 -0.000000 3.237662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.276000 0.000000 3 H 3.387663 0.977349 0.000000 4 H 4.220156 0.963606 1.507898 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 496.4514310 1.9328941 1.9253977 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.5832334777 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 off. Nuclear repulsion after empirical dispersion term = 53.5819340987 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.79D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004140 0.000000 -0.011299 Rot= 1.000000 0.000000 0.000261 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70755544 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057818 -0.000000000 0.004288143 2 8 0.001850870 -0.000000000 -0.008251288 3 1 -0.001795305 0.000000000 0.004053444 4 1 0.000002253 0.000000000 -0.000090299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251288 RMS 0.003021626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004482890 RMS 0.002331119 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 501 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 R4 A1 R1 0.06775 R2 -0.04038 0.07591 R3 0.09935 -0.04881 0.34688 R4 -0.03772 0.02989 0.03749 0.60384 A1 -0.02212 0.01378 0.05532 0.00821 0.15611 A2 -0.02922 0.04193 -0.06852 0.01100 -0.01160 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04296 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01123 0.01218 0.14809 0.34352 0.60464 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.09527156D-05 EMin= 1.12349917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847713 RMS(Int)= 0.00003721 Iteration 2 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08047 -0.00423 0.00000 0.00000 0.00000 8.08047 R2 6.40176 -0.00006 0.00000 0.01552 0.01554 6.41730 R3 1.84692 -0.00448 0.00000 -0.00929 -0.00928 1.83764 R4 1.82095 0.00001 0.00000 0.00001 0.00001 1.82096 A1 1.77936 -0.00016 0.00000 0.00015 0.00015 1.77951 A2 2.65482 -0.00002 0.00000 -0.00994 -0.00993 2.64489 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.014219 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy=-2.043170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001505 0.000000 -0.860216 2 8 0 -0.058131 0.000000 3.415368 3 1 0 0.322404 -0.000000 2.520476 4 1 0 -1.003786 -0.000000 3.230211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.276000 0.000000 3 H 3.395888 0.972439 0.000000 4 H 4.212150 0.963611 1.504162 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 495.3712503 1.9329942 1.9254807 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.6010466769 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 off. Nuclear repulsion after empirical dispersion term = 53.5997488605 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.77D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004963 0.000000 -0.000101 Rot= 1.000000 0.000000 -0.000267 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70757598 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057473 -0.000000000 0.004248488 2 8 0.000063355 -0.000000000 -0.004251811 3 1 -0.000003847 0.000000000 0.000002688 4 1 -0.000002035 0.000000000 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251811 RMS 0.001735293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002972295 RMS 0.001343150 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 99 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-05 DEPred=-2.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1936D-02 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06762 R2 -0.04016 0.07560 R3 0.09953 -0.04875 0.34876 R4 -0.03764 0.02981 0.03770 0.60384 A1 -0.02203 0.01370 0.05563 0.00822 0.15614 A2 -0.02933 0.04197 -0.06917 0.01095 -0.01169 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04317 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01127 0.01218 0.14802 0.34600 0.60470 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12678111D-02 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00012849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08047 -0.00297 0.00000 0.00000 0.00000 8.08047 R2 6.41730 -0.00127 0.00001 -0.00012 -0.00011 6.41719 R3 1.83764 -0.00119 -0.00001 -0.00000 -0.00001 1.83764 R4 1.82096 0.00000 0.00000 0.00000 0.00000 1.82097 A1 1.77951 0.00000 0.00000 0.00004 0.00004 1.77955 A2 2.64489 -0.00088 -0.00001 0.00017 0.00016 2.64505 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.649240D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.276 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3959 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9724 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9585 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.541 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00661017 RMS(Int)= 0.00469911 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00469911 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00469911 Iteration 1 RMS(Cart)= 0.00198405 RMS(Int)= 0.00141314 Iteration 2 RMS(Cart)= 0.00059638 RMS(Int)= 0.00155468 Iteration 3 RMS(Cart)= 0.00017937 RMS(Int)= 0.00164551 Iteration 4 RMS(Cart)= 0.00005396 RMS(Int)= 0.00167631 Iteration 5 RMS(Cart)= 0.00001623 RMS(Int)= 0.00168586 Iteration 6 RMS(Cart)= 0.00000488 RMS(Int)= 0.00168876 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00168963 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00168990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004278 0.000000 -0.868837 2 8 0 -0.057797 0.000000 3.418714 3 1 0 0.319925 -0.000000 2.517445 4 1 0 -1.004413 -0.000000 3.238516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.288000 0.000000 3 H 3.400962 0.977220 0.000000 4 H 4.229397 0.963614 1.507917 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 495.8591619 1.9220495 1.9146280 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.4558213588 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 off. Nuclear repulsion after empirical dispersion term = 53.4545318759 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004122 -0.000000 -0.011301 Rot= 1.000000 -0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70745950 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057767 -0.000000000 0.004259061 2 8 0.001857762 -0.000000000 -0.008209282 3 1 -0.001802156 0.000000000 0.004040198 4 1 0.000002161 0.000000000 -0.000089977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008209282 RMS 0.003007845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468911 RMS 0.002321014 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 501 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 R4 A1 R1 0.06762 R2 -0.04016 0.07560 R3 0.09953 -0.04875 0.34876 R4 -0.03764 0.02981 0.03770 0.60384 A1 -0.02203 0.01370 0.05563 0.00822 0.15614 A2 -0.02933 0.04197 -0.06917 0.01095 -0.01169 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04317 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01121 0.01218 0.14803 0.34545 0.60468 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.07529907D-05 EMin= 1.12134801D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00856852 RMS(Int)= 0.00003810 Iteration 2 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10315 -0.00421 0.00000 0.00000 0.00000 8.10315 R2 6.42689 -0.00005 0.00000 0.01563 0.01565 6.44253 R3 1.84668 -0.00447 0.00000 -0.00927 -0.00925 1.83743 R4 1.82097 0.00001 0.00000 0.00001 0.00001 1.82098 A1 1.77955 -0.00016 0.00000 0.00014 0.00014 1.77969 A2 2.65178 -0.00002 0.00000 -0.01007 -0.01006 2.64173 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.014334 0.001800 NO RMS Displacement 0.008561 0.001200 NO Predicted change in Energy=-2.033071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001058 0.000000 -0.868872 2 8 0 -0.059000 0.000000 3.418707 3 1 0 0.324090 -0.000000 2.525031 4 1 0 -1.004156 -0.000000 3.230972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.288000 0.000000 3 H 3.409241 0.972325 0.000000 4 H 4.221276 0.963620 1.504191 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 494.7701996 1.9221517 1.9147132 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.4736698290 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 off. Nuclear repulsion after empirical dispersion term = 53.4723819173 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.77D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005011 -0.000000 -0.000074 Rot= 1.000000 -0.000000 -0.000267 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70747995 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057452 -0.000000000 0.004219355 2 8 0.000063048 -0.000000000 -0.004222932 3 1 -0.000003095 0.000000000 0.000002787 4 1 -0.000002501 0.000000000 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222932 RMS 0.001723451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953751 RMS 0.001334377 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 100 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.04D-05 DEPred=-2.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2321D-02 Trust test= 1.01D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06748 R2 -0.03992 0.07526 R3 0.09975 -0.04867 0.35085 R4 -0.03754 0.02971 0.03795 0.60384 A1 -0.02192 0.01361 0.05599 0.00823 0.15617 A2 -0.02945 0.04201 -0.06989 0.01088 -0.01179 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04341 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.01218 0.14795 0.34812 0.60474 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12422805D-02 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00009879 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10315 -0.00295 0.00000 0.00000 0.00000 8.10315 R2 6.44253 -0.00126 0.00001 -0.00009 -0.00008 6.44246 R3 1.83743 -0.00117 -0.00001 -0.00000 -0.00001 1.83742 R4 1.82098 0.00000 0.00000 0.00000 0.00000 1.82098 A1 1.77969 0.00000 0.00000 0.00004 0.00004 1.77973 A2 2.64173 -0.00088 -0.00001 0.00013 0.00012 2.64185 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-5.689144D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.288 -DE/DX = -0.003 ! ! R2 R(1,3) 3.4092 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9723 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9688 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.3597 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00662626 RMS(Int)= 0.00469587 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00469586 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00469586 Iteration 1 RMS(Cart)= 0.00198613 RMS(Int)= 0.00141022 Iteration 2 RMS(Cart)= 0.00059619 RMS(Int)= 0.00155136 Iteration 3 RMS(Cart)= 0.00017906 RMS(Int)= 0.00164180 Iteration 4 RMS(Cart)= 0.00005379 RMS(Int)= 0.00167242 Iteration 5 RMS(Cart)= 0.00001616 RMS(Int)= 0.00168191 Iteration 6 RMS(Cart)= 0.00000485 RMS(Int)= 0.00168478 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00168565 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00168591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003822 0.000000 -0.877493 2 8 0 -0.058661 0.000000 3.422052 3 1 0 0.321624 -0.000000 2.522004 4 1 0 -1.004792 -0.000000 3.239275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.300000 0.000000 3 H 3.414320 0.977090 0.000000 4 H 4.238524 0.963624 1.507932 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 495.2468015 1.9112992 1.9039513 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.3291853050 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 off. Nuclear repulsion after empirical dispersion term = 53.3279056389 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004103 -0.000000 -0.011303 Rot= 1.000000 -0.000000 0.000257 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70736424 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057730 -0.000000000 0.004228815 2 8 0.001864741 -0.000000000 -0.008165389 3 1 -0.001809112 0.000000000 0.004026180 4 1 0.000002102 0.000000000 -0.000089607 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165389 RMS 0.002993439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004454222 RMS 0.002310447 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 501 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 R4 A1 R1 0.06748 R2 -0.03992 0.07526 R3 0.09975 -0.04867 0.35085 R4 -0.03754 0.02971 0.03795 0.60384 A1 -0.02192 0.01361 0.05599 0.00823 0.15617 A2 -0.02945 0.04201 -0.06989 0.01088 -0.01179 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04341 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01119 0.01218 0.14796 0.34756 0.60472 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.05451407D-05 EMin= 1.11876448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00867842 RMS(Int)= 0.00003919 Iteration 2 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00418 0.00000 0.00000 0.00000 8.12582 R2 6.45213 -0.00005 0.00000 0.01575 0.01577 6.46790 R3 1.84643 -0.00445 0.00000 -0.00924 -0.00922 1.83721 R4 1.82098 0.00001 0.00000 0.00001 0.00001 1.82100 A1 1.77973 -0.00016 0.00000 0.00014 0.00014 1.77987 A2 2.64861 -0.00001 0.00000 -0.01023 -0.01022 2.63840 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.014472 0.001800 NO RMS Displacement 0.008671 0.001200 NO Predicted change in Energy=-2.022533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000563 -0.000000 -0.877510 2 8 0 -0.059901 -0.000000 3.422065 3 1 0 0.325857 0.000000 2.529662 4 1 0 -1.004525 0.000000 3.231621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.300000 0.000000 3 H 3.422665 0.972210 0.000000 4 H 4.230267 0.963630 1.504215 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 494.1456126 1.9114043 1.9040393 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.3470720798 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 off. Nuclear repulsion after empirical dispersion term = 53.3457939924 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.78D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005072 -0.000000 -0.000042 Rot= 1.000000 -0.000000 -0.000267 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70738459 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057438 0.000000000 0.004188988 2 8 0.000062764 0.000000000 -0.004192809 3 1 -0.000002393 -0.000000000 0.000002876 4 1 -0.000002932 -0.000000000 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192809 RMS 0.001711104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002934404 RMS 0.001325227 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 101 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-05 DEPred=-2.02D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2793D-02 Trust test= 1.01D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06734 R2 -0.03966 0.07489 R3 0.10000 -0.04858 0.35315 R4 -0.03742 0.02960 0.03825 0.60383 A1 -0.02180 0.01351 0.05639 0.00825 0.15620 A2 -0.02958 0.04205 -0.07067 0.01080 -0.01191 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04366 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.01218 0.14787 0.35043 0.60479 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12126045D-02 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00007069 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00293 0.00000 0.00000 0.00000 8.12582 R2 6.46790 -0.00125 0.00002 -0.00006 -0.00005 6.46785 R3 1.83721 -0.00116 -0.00001 -0.00000 -0.00001 1.83720 R4 1.82100 0.00000 0.00000 0.00000 0.00000 1.82100 A1 1.77987 0.00000 0.00000 0.00003 0.00003 1.77990 A2 2.63840 -0.00088 -0.00001 0.00009 0.00008 2.63848 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.454079D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.3 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4227 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9722 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9788 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.169 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00664295 RMS(Int)= 0.00469246 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00469245 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00469245 Iteration 1 RMS(Cart)= 0.00198825 RMS(Int)= 0.00140716 Iteration 2 RMS(Cart)= 0.00059596 RMS(Int)= 0.00154788 Iteration 3 RMS(Cart)= 0.00017874 RMS(Int)= 0.00163792 Iteration 4 RMS(Cart)= 0.00005362 RMS(Int)= 0.00166835 Iteration 5 RMS(Cart)= 0.00001608 RMS(Int)= 0.00167776 Iteration 6 RMS(Cart)= 0.00000482 RMS(Int)= 0.00168061 Iteration 7 RMS(Cart)= 0.00000145 RMS(Int)= 0.00168147 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00168173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003318 -0.000000 -0.886133 2 8 0 -0.059557 -0.000000 3.425408 3 1 0 0.323403 0.000000 2.526638 4 1 0 -1.005171 0.000000 3.239925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.312000 0.000000 3 H 3.427749 0.976958 0.000000 4 H 4.247518 0.963633 1.507942 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 494.6109095 1.9006429 1.8933673 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.2033241959 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 off. Nuclear repulsion after empirical dispersion term = 53.2020542668 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.81D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004087 -0.000000 -0.011305 Rot= 1.000000 -0.000000 0.000255 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70726969 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057697 0.000000000 0.004197346 2 8 0.001871845 0.000000000 -0.008119412 3 1 -0.001816252 -0.000000000 0.004011264 4 1 0.000002105 -0.000000000 -0.000089199 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119412 RMS 0.002978348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004438764 RMS 0.002299378 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 102 out of 501 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 R4 A1 R1 0.06734 R2 -0.03966 0.07489 R3 0.10000 -0.04858 0.35315 R4 -0.03742 0.02960 0.03825 0.60383 A1 -0.02180 0.01351 0.05639 0.00825 0.15620 A2 -0.02958 0.04205 -0.07067 0.01080 -0.01191 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04366 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01116 0.01218 0.14788 0.34987 0.60477 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03258444D-05 EMin= 1.11576523D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00880268 RMS(Int)= 0.00004044 Iteration 2 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000954 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.14850 -0.00416 0.00000 0.00000 0.00000 8.14850 R2 6.47751 -0.00004 0.00000 0.01589 0.01591 6.49342 R3 1.84618 -0.00444 0.00000 -0.00921 -0.00919 1.83699 R4 1.82100 0.00001 0.00000 0.00001 0.00001 1.82102 A1 1.77990 -0.00016 0.00000 0.00013 0.00013 1.78003 A2 2.64528 -0.00001 0.00000 -0.01041 -0.01039 2.63488 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.014699 0.001800 NO RMS Displacement 0.008795 0.001200 NO Predicted change in Energy=-2.011398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000014 -0.000000 -0.886129 2 8 0 -0.060839 -0.000000 3.425442 3 1 0 0.327712 0.000000 2.534378 4 1 0 -1.004894 0.000000 3.232147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.312000 0.000000 3 H 3.436168 0.972094 0.000000 4 H 4.239108 0.963640 1.504234 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 493.4951608 1.9007512 1.8934583 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.2212496364 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 off. Nuclear repulsion after empirical dispersion term = 53.2199812927 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.78D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005143 -0.000000 -0.000007 Rot= 1.000000 -0.000000 -0.000268 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70728993 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057419 0.000000000 0.004157383 2 8 0.000062507 0.000000000 -0.004161456 3 1 -0.000001808 -0.000000000 0.000002983 4 1 -0.000003280 -0.000000000 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161456 RMS 0.001698253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914260 RMS 0.001315701 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 102 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-05 DEPred=-2.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3335D-02 Trust test= 1.01D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06719 R2 -0.03937 0.07448 R3 0.10029 -0.04847 0.35566 R4 -0.03730 0.02947 0.03857 0.60383 A1 -0.02166 0.01340 0.05683 0.00826 0.15624 A2 -0.02972 0.04209 -0.07151 0.01072 -0.01203 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04392 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.01218 0.14778 0.35292 0.60485 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11792747D-02 Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.14850 -0.00291 0.00000 0.00000 0.00000 8.14850 R2 6.49342 -0.00124 0.00002 -0.00004 -0.00002 6.49340 R3 1.83699 -0.00115 -0.00001 -0.00000 -0.00001 1.83698 R4 1.82102 0.00000 0.00000 0.00000 0.00001 1.82102 A1 1.78003 0.00000 0.00000 0.00003 0.00003 1.78007 A2 2.63488 -0.00088 -0.00001 0.00006 0.00005 2.63493 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-8.910093D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.312 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4362 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9721 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9884 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.9678 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00666029 RMS(Int)= 0.00468887 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00468886 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00468886 Iteration 1 RMS(Cart)= 0.00199039 RMS(Int)= 0.00140394 Iteration 2 RMS(Cart)= 0.00059569 RMS(Int)= 0.00154423 Iteration 3 RMS(Cart)= 0.00017839 RMS(Int)= 0.00163383 Iteration 4 RMS(Cart)= 0.00005343 RMS(Int)= 0.00166407 Iteration 5 RMS(Cart)= 0.00001600 RMS(Int)= 0.00167341 Iteration 6 RMS(Cart)= 0.00000479 RMS(Int)= 0.00167623 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.00167708 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00167733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002762 -0.000000 -0.894754 2 8 0 -0.060488 -0.000000 3.428783 3 1 0 0.325269 0.000000 2.531354 4 1 0 -1.005550 0.000000 3.240456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.324000 0.000000 3 H 3.441254 0.976825 0.000000 4 H 4.256366 0.963644 1.507947 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 493.9494922 1.8900797 1.8828750 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.0782340706 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 off. Nuclear repulsion after empirical dispersion term = 53.0769737983 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.81D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004073 0.000000 -0.011309 Rot= 1.000000 0.000000 0.000253 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70717589 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057654 0.000000000 0.004164678 2 8 0.001879090 0.000000000 -0.008071285 3 1 -0.001823642 -0.000000000 0.003995368 4 1 0.000002206 -0.000000000 -0.000088761 ------------------------------------------------------------------- Cartesian Forces: Max 0.008071285 RMS 0.002962558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004422526 RMS 0.002287803 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 103 out of 501 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 R4 A1 R1 0.06719 R2 -0.03937 0.07448 R3 0.10029 -0.04847 0.35566 R4 -0.03730 0.02947 0.03857 0.60383 A1 -0.02166 0.01340 0.05683 0.00826 0.15624 A2 -0.02972 0.04209 -0.07151 0.01072 -0.01203 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04392 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01112 0.01218 0.14779 0.35236 0.60483 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.00925173D-05 EMin= 1.11239612D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00893588 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000996 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.17118 -0.00413 0.00000 0.00000 0.00000 8.17118 R2 6.50303 -0.00004 0.00000 0.01604 0.01606 6.51909 R3 1.84593 -0.00442 0.00000 -0.00918 -0.00916 1.83677 R4 1.82102 0.00001 0.00000 0.00001 0.00001 1.82104 A1 1.78007 -0.00016 0.00000 0.00013 0.00013 1.78019 A2 2.64177 -0.00001 0.00000 -0.01060 -0.01059 2.63118 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.014949 0.001800 NO RMS Displacement 0.008927 0.001200 NO Predicted change in Energy=-1.999547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000590 -0.000000 -0.894728 2 8 0 -0.061815 -0.000000 3.428838 3 1 0 0.329660 0.000000 2.539182 4 1 0 -1.005262 0.000000 3.232545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.324000 0.000000 3 H 3.449754 0.971977 0.000000 4 H 4.247793 0.963651 1.504250 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 492.8182276 1.8901914 1.8829693 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 53.0961958142 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 off. Nuclear repulsion after empirical dispersion term = 53.0949371331 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.79D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005219 0.000000 0.000030 Rot= 1.000000 0.000000 -0.000269 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70719600 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057381 0.000000000 0.004124624 2 8 0.000062286 0.000000000 -0.004128952 3 1 -0.000001395 -0.000000000 0.000003120 4 1 -0.000003510 -0.000000000 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004128952 RMS 0.001684932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893375 RMS 0.001305825 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 103 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-05 DEPred=-2.00D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3922D-02 Trust test= 1.01D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06704 R2 -0.03907 0.07404 R3 0.10059 -0.04836 0.35834 R4 -0.03716 0.02934 0.03893 0.60383 A1 -0.02152 0.01328 0.05730 0.00828 0.15628 A2 -0.02987 0.04212 -0.07239 0.01063 -0.01217 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04420 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.01218 0.14768 0.35559 0.60491 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11431020D-02 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.17118 -0.00289 0.00000 0.00000 0.00000 8.17118 R2 6.51909 -0.00122 0.00002 -0.00002 -0.00000 6.51909 R3 1.83677 -0.00114 -0.00001 -0.00000 -0.00001 1.83676 R4 1.82104 0.00000 0.00000 0.00001 0.00001 1.82104 A1 1.78019 0.00000 0.00000 0.00003 0.00003 1.78022 A2 2.63118 -0.00088 -0.00001 0.00003 0.00002 2.63120 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.005092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.324 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4498 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.972 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9976 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.7557 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00667830 RMS(Int)= 0.00468510 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00468509 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00468509 Iteration 1 RMS(Cart)= 0.00199256 RMS(Int)= 0.00140056 Iteration 2 RMS(Cart)= 0.00059539 RMS(Int)= 0.00154039 Iteration 3 RMS(Cart)= 0.00017801 RMS(Int)= 0.00162955 Iteration 4 RMS(Cart)= 0.00005323 RMS(Int)= 0.00165958 Iteration 5 RMS(Cart)= 0.00001592 RMS(Int)= 0.00166884 Iteration 6 RMS(Cart)= 0.00000476 RMS(Int)= 0.00167164 Iteration 7 RMS(Cart)= 0.00000142 RMS(Int)= 0.00167247 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00167273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002153 -0.000000 -0.903357 2 8 0 -0.061455 -0.000000 3.432176 3 1 0 0.327223 0.000000 2.536155 4 1 0 -1.005928 0.000000 3.240863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.336000 0.000000 3 H 3.454839 0.976690 0.000000 4 H 4.265066 0.963655 1.507947 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 493.2622578 1.8796086 1.8724734 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.9539077811 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 off. Nuclear repulsion after empirical dispersion term = 52.9526570853 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.81D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004062 0.000000 -0.011314 Rot= 1.000000 0.000000 0.000251 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70708284 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057588 0.000000000 0.004130920 2 8 0.001886480 0.000000000 -0.008021076 3 1 -0.001831332 -0.000000000 0.003978463 4 1 0.000002440 -0.000000000 -0.000088307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008021076 RMS 0.002946100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405550 RMS 0.002275750 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 104 out of 501 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 R4 A1 R1 0.06704 R2 -0.03907 0.07404 R3 0.10059 -0.04836 0.35834 R4 -0.03716 0.02934 0.03893 0.60383 A1 -0.02152 0.01328 0.05730 0.00828 0.15628 A2 -0.02987 0.04212 -0.07239 0.01063 -0.01217 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04420 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01109 0.01218 0.14769 0.35501 0.60489 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.98433525D-05 EMin= 1.10873500D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00907157 RMS(Int)= 0.00004320 Iteration 2 RMS(Cart)= 0.00004148 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.19385 -0.00410 0.00000 0.00000 0.00000 8.19385 R2 6.52870 -0.00003 0.00000 0.01620 0.01622 6.54492 R3 1.84568 -0.00441 0.00000 -0.00915 -0.00913 1.83655 R4 1.82104 0.00001 0.00000 0.00002 0.00002 1.82106 A1 1.78023 -0.00016 0.00000 0.00012 0.00012 1.78035 A2 2.63808 -0.00001 0.00000 -0.01079 -0.01078 2.62730 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.015203 0.001800 NO RMS Displacement 0.009063 0.001200 NO Predicted change in Energy=-1.986903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.001248 0.000000 -0.903308 2 8 0 -0.062827 0.000000 3.432254 3 1 0 0.331696 -0.000000 2.544074 4 1 0 -1.005627 -0.000000 3.232818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.336000 0.000000 3 H 3.463423 0.971860 0.000000 4 H 4.256327 0.963663 1.504261 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 492.1160598 1.8797235 1.8725709 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.9719007052 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 off. Nuclear repulsion after empirical dispersion term = 52.9706516055 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.79D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005296 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000270 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70710283 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057310 -0.000000000 0.004090873 2 8 0.000062113 -0.000000000 -0.004095462 3 1 -0.000001202 0.000000000 0.000003298 4 1 -0.000003601 0.000000000 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095462 RMS 0.001671208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871858 RMS 0.001295649 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 104 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-05 DEPred=-1.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4526D-02 Trust test= 1.01D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06687 R2 -0.03875 0.07359 R3 0.10089 -0.04824 0.36117 R4 -0.03701 0.02920 0.03931 0.60382 A1 -0.02137 0.01316 0.05780 0.00829 0.15632 A2 -0.03001 0.04215 -0.07331 0.01053 -0.01231 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04449 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.01218 0.14758 0.35838 0.60498 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11051957D-02 Quartic linear search produced a step of 0.00154. Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.19385 -0.00287 0.00000 0.00000 0.00000 8.19385 R2 6.54492 -0.00121 0.00003 -0.00001 0.00001 6.54494 R3 1.83655 -0.00112 -0.00001 -0.00000 -0.00001 1.83653 R4 1.82106 0.00000 0.00000 0.00000 0.00001 1.82106 A1 1.78035 0.00000 0.00000 0.00003 0.00003 1.78038 A2 2.62730 -0.00088 -0.00002 0.00002 -0.00000 2.62730 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.088166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.336 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4634 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9719 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0064 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.5331 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00669694 RMS(Int)= 0.00468114 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00468114 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00468114 Iteration 1 RMS(Cart)= 0.00199475 RMS(Int)= 0.00139702 Iteration 2 RMS(Cart)= 0.00059504 RMS(Int)= 0.00153637 Iteration 3 RMS(Cart)= 0.00017761 RMS(Int)= 0.00162506 Iteration 4 RMS(Cart)= 0.00005302 RMS(Int)= 0.00165489 Iteration 5 RMS(Cart)= 0.00001583 RMS(Int)= 0.00166407 Iteration 6 RMS(Cart)= 0.00000473 RMS(Int)= 0.00166683 Iteration 7 RMS(Cart)= 0.00000141 RMS(Int)= 0.00166766 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00166791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.001493 0.000000 -0.911942 2 8 0 -0.062457 0.000000 3.435587 3 1 0 0.329261 -0.000000 2.541040 4 1 0 -1.006304 -0.000000 3.241153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.348000 0.000000 3 H 3.468504 0.976554 0.000000 4 H 4.273622 0.963666 1.507943 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 492.5507352 1.8692282 1.8621613 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.8303349289 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 off. Nuclear repulsion after empirical dispersion term = 52.8290937288 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.82D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004057 -0.000000 -0.011322 Rot= 1.000000 -0.000000 0.000249 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70699058 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057482 -0.000000000 0.004096259 2 8 0.001894002 -0.000000000 -0.007968991 3 1 -0.001839351 0.000000000 0.003960584 4 1 0.000002832 0.000000000 -0.000087852 ------------------------------------------------------------------- Cartesian Forces: Max 0.007968991 RMS 0.002929048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387926 RMS 0.002263279 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 105 out of 501 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 R4 A1 R1 0.06687 R2 -0.03875 0.07359 R3 0.10089 -0.04824 0.36117 R4 -0.03701 0.02920 0.03931 0.60382 A1 -0.02137 0.01316 0.05780 0.00829 0.15632 A2 -0.03001 0.04215 -0.07331 0.01053 -0.01231 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04449 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01105 0.01218 0.14758 0.35780 0.60496 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.95775765D-05 EMin= 1.10488988D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920274 RMS(Int)= 0.00004458 Iteration 2 RMS(Cart)= 0.00004274 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.21653 -0.00407 0.00000 0.00000 0.00000 8.21653 R2 6.55452 -0.00003 0.00000 0.01635 0.01638 6.57090 R3 1.84542 -0.00439 0.00000 -0.00911 -0.00909 1.83633 R4 1.82106 0.00001 0.00000 0.00002 0.00002 1.82108 A1 1.78038 -0.00016 0.00000 0.00012 0.00012 1.78050 A2 2.63421 -0.00000 0.00000 -0.01098 -0.01097 2.62325 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.015449 0.001800 NO RMS Displacement 0.009193 0.001200 NO Predicted change in Energy=-1.973440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.001955 0.000000 -0.911873 2 8 0 -0.063875 0.000000 3.435686 3 1 0 0.333812 -0.000000 2.549047 4 1 0 -1.005989 -0.000000 3.232977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.348000 0.000000 3 H 3.477169 0.971743 0.000000 4 H 4.264723 0.963675 1.504270 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 491.3917576 1.8693461 1.8622617 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.8483513682 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 off. Nuclear repulsion after empirical dispersion term = 52.8471117685 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.79D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005371 0.000000 0.000103 Rot= 1.000000 0.000000 -0.000270 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70701044 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057192 -0.000000000 0.004056363 2 8 0.000061994 -0.000000000 -0.004061221 3 1 -0.000001264 0.000000000 0.000003528 4 1 -0.000003538 0.000000000 0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061221 RMS 0.001657175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849860 RMS 0.001285243 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 105 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-05 DEPred=-1.97D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5113D-02 Trust test= 1.01D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06669 R2 -0.03842 0.07312 R3 0.10119 -0.04812 0.36408 R4 -0.03687 0.02906 0.03969 0.60382 A1 -0.02122 0.01303 0.05830 0.00831 0.15636 A2 -0.03016 0.04218 -0.07425 0.01043 -0.01245 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04479 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01107 0.01218 0.14747 0.36127 0.60506 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10668969D-02 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.21653 -0.00285 0.00000 0.00000 0.00000 8.21653 R2 6.57090 -0.00120 0.00003 -0.00001 0.00002 6.57092 R3 1.83633 -0.00111 -0.00002 -0.00000 -0.00002 1.83631 R4 1.82108 0.00000 0.00000 0.00000 0.00000 1.82109 A1 1.78050 0.00000 0.00000 0.00003 0.00003 1.78052 A2 2.62325 -0.00088 -0.00002 0.00001 -0.00001 2.62324 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.140018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.348 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.4772 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9717 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.015 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.3009 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00671613 RMS(Int)= 0.00467702 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00467701 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00467701 Iteration 1 RMS(Cart)= 0.00199695 RMS(Int)= 0.00139334 Iteration 2 RMS(Cart)= 0.00059465 RMS(Int)= 0.00153219 Iteration 3 RMS(Cart)= 0.00017718 RMS(Int)= 0.00162040 Iteration 4 RMS(Cart)= 0.00005280 RMS(Int)= 0.00165001 Iteration 5 RMS(Cart)= 0.00001574 RMS(Int)= 0.00165910 Iteration 6 RMS(Cart)= 0.00000469 RMS(Int)= 0.00166183 Iteration 7 RMS(Cart)= 0.00000140 RMS(Int)= 0.00166265 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00166289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000787 0.000000 -0.920512 2 8 0 -0.063491 0.000000 3.439014 3 1 0 0.331374 -0.000000 2.546001 4 1 0 -1.006677 -0.000000 3.241335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.360000 0.000000 3 H 3.482241 0.976417 0.000000 4 H 4.282050 0.963678 1.507936 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 491.8182243 1.8589369 1.8519371 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.7075021333 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 off. Nuclear repulsion after empirical dispersion term = 52.7062703477 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.82D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004056 -0.000000 -0.011331 Rot= 1.000000 -0.000000 0.000247 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70689911 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057325 -0.000000000 0.004060943 2 8 0.001901628 -0.000000000 -0.007915355 3 1 -0.001847700 0.000000000 0.003941823 4 1 0.000003397 0.000000000 -0.000087411 ------------------------------------------------------------------- Cartesian Forces: Max 0.007915355 RMS 0.002911517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369791 RMS 0.002250479 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 106 out of 501 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 R4 A1 R1 0.06669 R2 -0.03842 0.07312 R3 0.10119 -0.04812 0.36408 R4 -0.03687 0.02906 0.03969 0.60382 A1 -0.02122 0.01303 0.05830 0.00831 0.15636 A2 -0.03016 0.04218 -0.07425 0.01043 -0.01245 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04479 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01101 0.01218 0.14748 0.36068 0.60504 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92955970D-05 EMin= 1.10099277D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00932248 RMS(Int)= 0.00004587 Iteration 2 RMS(Cart)= 0.00004392 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23921 -0.00404 0.00000 0.00000 -0.00000 8.23921 R2 6.58048 -0.00002 0.00000 0.01650 0.01652 6.59700 R3 1.84516 -0.00437 0.00000 -0.00908 -0.00905 1.83611 R4 1.82109 0.00001 0.00000 0.00002 0.00002 1.82111 A1 1.78053 -0.00016 0.00000 0.00012 0.00012 1.78064 A2 2.63019 0.00000 0.00000 -0.01115 -0.01114 2.61905 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.015674 0.001800 NO RMS Displacement 0.009313 0.001200 NO Predicted change in Energy=-1.959193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.002703 0.000000 -0.920424 2 8 0 -0.064952 0.000000 3.439132 3 1 0 0.335993 -0.000000 2.554090 4 1 0 -1.006345 -0.000000 3.233041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.360000 0.000000 3 H 3.490982 0.971626 0.000000 4 H 4.273004 0.963688 1.504276 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 490.6500799 1.8590572 1.8520399 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.7255323511 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 off. Nuclear repulsion after empirical dispersion term = 52.7243021691 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005437 -0.000000 0.000134 Rot= 1.000000 -0.000000 -0.000271 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70691883 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057017 -0.000000000 0.004021373 2 8 0.000061931 -0.000000000 -0.004026508 3 1 -0.000001597 0.000000000 0.000003817 4 1 -0.000003318 0.000000000 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026508 RMS 0.001642948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827560 RMS 0.001274693 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 106 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-05 DEPred=-1.96D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5652D-02 Trust test= 1.01D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06649 R2 -0.03808 0.07265 R3 0.10147 -0.04799 0.36701 R4 -0.03672 0.02892 0.04007 0.60382 A1 -0.02107 0.01291 0.05880 0.00833 0.15641 A2 -0.03029 0.04220 -0.07519 0.01032 -0.01259 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04508 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01103 0.01218 0.14737 0.36419 0.60515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10296808D-02 Quartic linear search produced a step of 0.00176. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23921 -0.00283 -0.00000 0.00000 0.00000 8.23921 R2 6.59700 -0.00119 0.00003 -0.00001 0.00002 6.59702 R3 1.83611 -0.00110 -0.00002 -0.00000 -0.00002 1.83609 R4 1.82111 0.00000 0.00000 0.00000 0.00000 1.82111 A1 1.78064 0.00000 0.00000 0.00003 0.00003 1.78067 A2 2.61905 -0.00087 -0.00002 0.00001 -0.00001 2.61904 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.158014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.36 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.491 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9716 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0232 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.0607 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00673576 RMS(Int)= 0.00467276 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00467275 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00467275 Iteration 1 RMS(Cart)= 0.00199914 RMS(Int)= 0.00138954 Iteration 2 RMS(Cart)= 0.00059423 RMS(Int)= 0.00152787 Iteration 3 RMS(Cart)= 0.00017673 RMS(Int)= 0.00161558 Iteration 4 RMS(Cart)= 0.00005257 RMS(Int)= 0.00164497 Iteration 5 RMS(Cart)= 0.00001564 RMS(Int)= 0.00165397 Iteration 6 RMS(Cart)= 0.00000465 RMS(Int)= 0.00165668 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00165748 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00165772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000043 0.000000 -0.929070 2 8 0 -0.064553 0.000000 3.442452 3 1 0 0.333547 -0.000000 2.551027 4 1 0 -1.007044 -0.000000 3.241429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.372000 0.000000 3 H 3.496041 0.976280 0.000000 4 H 4.290372 0.963691 1.507926 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 491.0695786 1.8487330 1.8417991 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.5853935784 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 off. Nuclear repulsion after empirical dispersion term = 52.5841711254 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004061 -0.000000 -0.011343 Rot= 1.000000 -0.000000 0.000246 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70680845 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000057105 -0.000000000 0.004025259 2 8 0.001909316 -0.000000000 -0.007860590 3 1 -0.001856351 0.000000000 0.003922327 4 1 0.000004139 0.000000000 -0.000086996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007860590 RMS 0.002893651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351306 RMS 0.002237459 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 107 out of 501 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 R4 A1 R1 0.06649 R2 -0.03808 0.07265 R3 0.10147 -0.04799 0.36701 R4 -0.03672 0.02892 0.04007 0.60382 A1 -0.02107 0.01291 0.05880 0.00833 0.15641 A2 -0.03029 0.04220 -0.07519 0.01032 -0.01259 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04508 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01097 0.01218 0.14738 0.36359 0.60512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.89990298D-05 EMin= 1.09719008D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00942453 RMS(Int)= 0.00004700 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.26188 -0.00401 0.00000 0.00000 -0.00000 8.26188 R2 6.60656 -0.00002 0.00000 0.01662 0.01665 6.62321 R3 1.84490 -0.00435 0.00000 -0.00904 -0.00902 1.83589 R4 1.82111 0.00001 0.00000 0.00002 0.00002 1.82113 A1 1.78067 -0.00016 0.00000 0.00011 0.00011 1.78078 A2 2.62604 0.00000 0.00000 -0.01130 -0.01128 2.61476 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.015867 0.001800 NO RMS Displacement 0.009414 0.001200 NO Predicted change in Energy=-1.944256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.003481 0.000000 -0.928967 2 8 0 -0.066053 0.000000 3.442585 3 1 0 0.338221 -0.000000 2.559186 4 1 0 -1.006694 -0.000000 3.233033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.372000 0.000000 3 H 3.504850 0.971510 0.000000 4 H 4.281201 0.963701 1.504282 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 489.8970880 1.8488549 1.8419036 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.6034264435 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 off. Nuclear repulsion after empirical dispersion term = 52.6022055962 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005491 -0.000000 0.000160 Rot= 1.000000 -0.000000 -0.000271 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70682801 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056776 -0.000000000 0.003986207 2 8 0.000061920 -0.000000000 -0.003991626 3 1 -0.000002192 0.000000000 0.000004163 4 1 -0.000002952 0.000000000 0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991626 RMS 0.001628650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805153 RMS 0.001264088 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 107 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-05 DEPred=-1.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6111D-02 Trust test= 1.01D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06628 R2 -0.03774 0.07218 R3 0.10172 -0.04786 0.36990 R4 -0.03658 0.02878 0.04043 0.60381 A1 -0.02094 0.01280 0.05928 0.00834 0.15645 A2 -0.03041 0.04222 -0.07611 0.01023 -0.01272 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04537 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01100 0.01218 0.14728 0.36708 0.60523 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09950109D-02 Quartic linear search produced a step of 0.00182. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.26188 -0.00281 -0.00000 0.00000 0.00000 8.26188 R2 6.62321 -0.00117 0.00003 -0.00002 0.00001 6.62322 R3 1.83589 -0.00109 -0.00002 -0.00000 -0.00002 1.83587 R4 1.82113 0.00000 0.00000 0.00000 0.00000 1.82113 A1 1.78078 0.00000 0.00000 0.00003 0.00003 1.78081 A2 2.61476 -0.00087 -0.00002 0.00002 0.00000 2.61476 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.137014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.372 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.5048 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9715 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0314 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.8147 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00675567 RMS(Int)= 0.00466839 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00466838 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00466838 Iteration 1 RMS(Cart)= 0.00200131 RMS(Int)= 0.00138565 Iteration 2 RMS(Cart)= 0.00059376 RMS(Int)= 0.00152345 Iteration 3 RMS(Cart)= 0.00017626 RMS(Int)= 0.00161066 Iteration 4 RMS(Cart)= 0.00005234 RMS(Int)= 0.00163981 Iteration 5 RMS(Cart)= 0.00001554 RMS(Int)= 0.00164873 Iteration 6 RMS(Cart)= 0.00000461 RMS(Int)= 0.00165140 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00165220 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00165243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000727 0.000000 -0.937621 2 8 0 -0.065636 0.000000 3.445898 3 1 0 0.335762 -0.000000 2.556102 4 1 0 -1.007405 0.000000 3.241460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.384000 0.000000 3 H 3.509890 0.976144 0.000000 4 H 4.298618 0.963704 1.507917 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 490.3108214 1.8386143 1.8317455 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.4639918628 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 off. Nuclear repulsion after empirical dispersion term = 52.4627786594 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004071 -0.000000 -0.011356 Rot= 1.000000 -0.000000 0.000245 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70671858 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056815 -0.000000000 0.003989510 2 8 0.001917010 -0.000000000 -0.007805173 3 1 -0.001865239 0.000000000 0.003902281 4 1 0.000005045 0.000000000 -0.000086618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805173 RMS 0.002875609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004332648 RMS 0.002224336 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 108 out of 501 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 R4 A1 R1 0.06628 R2 -0.03774 0.07218 R3 0.10172 -0.04786 0.36990 R4 -0.03658 0.02878 0.04043 0.60381 A1 -0.02094 0.01280 0.05928 0.00834 0.15645 A2 -0.03041 0.04222 -0.07611 0.01023 -0.01272 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04537 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01094 0.01218 0.14729 0.36647 0.60520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.86906361D-05 EMin= 1.09362834D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00950410 RMS(Int)= 0.00004790 Iteration 2 RMS(Cart)= 0.00004577 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.28456 -0.00398 0.00000 0.00000 -0.00000 8.28456 R2 6.63273 -0.00001 0.00000 0.01673 0.01675 6.64948 R3 1.84464 -0.00433 0.00000 -0.00900 -0.00898 1.83567 R4 1.82114 0.00001 0.00000 0.00002 0.00002 1.82116 A1 1.78081 -0.00016 0.00000 0.00011 0.00011 1.78093 A2 2.62180 0.00001 0.00000 -0.01141 -0.01139 2.61041 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.016019 0.001800 NO RMS Displacement 0.009494 0.001200 NO Predicted change in Energy=-1.928775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.004276 0.000000 -0.937506 2 8 0 -0.067168 0.000000 3.446043 3 1 0 0.340472 -0.000000 2.564319 4 1 0 -1.007035 -0.000000 3.232983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.384000 0.000000 3 H 3.518754 0.971395 0.000000 4 H 4.289348 0.963714 1.504289 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 489.1396245 1.8387369 1.8318508 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.4820157387 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 off. Nuclear repulsion after empirical dispersion term = 52.4808041419 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.81D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005530 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000270 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70673799 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056467 -0.000000000 0.003951160 2 8 0.000061944 -0.000000000 -0.003956861 3 1 -0.000003007 0.000000000 0.000004557 4 1 -0.000002469 0.000000000 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003956861 RMS 0.001614401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782821 RMS 0.001253518 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 108 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-05 DEPred=-1.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6468D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06605 R2 -0.03740 0.07174 R3 0.10193 -0.04772 0.37268 R4 -0.03646 0.02866 0.04076 0.60381 A1 -0.02081 0.01269 0.05972 0.00836 0.15648 A2 -0.03051 0.04223 -0.07699 0.01014 -0.01285 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04564 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01218 0.14719 0.36989 0.60532 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09641708D-02 Quartic linear search produced a step of 0.00185. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.28456 -0.00278 -0.00000 0.00000 0.00000 8.28456 R2 6.64948 -0.00116 0.00003 -0.00003 -0.00000 6.64948 R3 1.83567 -0.00107 -0.00002 -0.00000 -0.00002 1.83565 R4 1.82116 0.00000 0.00000 0.00000 0.00000 1.82116 A1 1.78093 0.00000 0.00000 0.00003 0.00003 1.78095 A2 2.61041 -0.00087 -0.00002 0.00004 0.00002 2.61043 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.072347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.384 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.5188 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9714 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0395 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.5653 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00677571 RMS(Int)= 0.00466394 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00466393 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00466393 Iteration 1 RMS(Cart)= 0.00200343 RMS(Int)= 0.00138171 Iteration 2 RMS(Cart)= 0.00059326 RMS(Int)= 0.00151897 Iteration 3 RMS(Cart)= 0.00017578 RMS(Int)= 0.00160566 Iteration 4 RMS(Cart)= 0.00005209 RMS(Int)= 0.00163458 Iteration 5 RMS(Cart)= 0.00001544 RMS(Int)= 0.00164342 Iteration 6 RMS(Cart)= 0.00000458 RMS(Int)= 0.00164606 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00164684 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00164707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.001514 0.000000 -0.946170 2 8 0 -0.066732 0.000000 3.449346 3 1 0 0.337996 -0.000000 2.561208 4 1 0 -1.007758 -0.000000 3.241453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.396000 0.000000 3 H 3.523772 0.976009 0.000000 4 H 4.306822 0.963717 1.507908 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 489.5486129 1.8285790 1.8217743 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.3432790907 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 off. Nuclear repulsion after empirical dispersion term = 52.3420750528 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.84D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004084 -0.000000 -0.011371 Rot= 1.000000 -0.000000 0.000243 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70662951 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056458 -0.000000000 0.003953980 2 8 0.001924645 -0.000000000 -0.007749588 3 1 -0.001874270 0.000000000 0.003881889 4 1 0.000006083 0.000000000 -0.000086282 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749588 RMS 0.002857548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004313983 RMS 0.002211224 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 109 out of 501 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 R4 A1 R1 0.06605 R2 -0.03740 0.07174 R3 0.10193 -0.04772 0.37268 R4 -0.03646 0.02866 0.04076 0.60381 A1 -0.02081 0.01269 0.05972 0.00836 0.15648 A2 -0.03051 0.04223 -0.07699 0.01014 -0.01285 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04564 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01090 0.01218 0.14720 0.36926 0.60529 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.83740401D-05 EMin= 1.09043756D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955836 RMS(Int)= 0.00004854 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.30724 -0.00395 0.00000 0.00000 -0.00000 8.30724 R2 6.65896 -0.00001 0.00000 0.01680 0.01683 6.67579 R3 1.84439 -0.00431 0.00000 -0.00896 -0.00893 1.83546 R4 1.82116 0.00001 0.00000 0.00002 0.00002 1.82118 A1 1.78095 -0.00016 0.00000 0.00011 0.00011 1.78107 A2 2.61751 0.00001 0.00000 -0.01148 -0.01147 2.60604 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.016125 0.001800 NO RMS Displacement 0.009548 0.001200 NO Predicted change in Energy=-1.912936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.005077 -0.000000 -0.946047 2 8 0 -0.068289 -0.000000 3.449498 3 1 0 0.342725 0.000000 2.569467 4 1 0 -1.007366 0.000000 3.232920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.396000 0.000000 3 H 3.532677 0.971282 0.000000 4 H 4.297482 0.963727 1.504299 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 488.3846756 1.8287013 1.8218795 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.3612827605 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 off. Nuclear repulsion after empirical dispersion term = 52.3600803286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.81D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005552 -0.000000 0.000191 Rot= 1.000000 -0.000000 -0.000269 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70664876 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056097 0.000000000 0.003916492 2 8 0.000061981 0.000000000 -0.003922464 3 1 -0.000003973 -0.000000000 0.000004973 4 1 -0.000001911 -0.000000000 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922464 RMS 0.001600304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760723 RMS 0.001243059 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 109 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-05 DEPred=-1.91D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6707D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06581 R2 -0.03706 0.07131 R3 0.10208 -0.04758 0.37529 R4 -0.03634 0.02855 0.04106 0.60381 A1 -0.02070 0.01260 0.06012 0.00837 0.15651 A2 -0.03060 0.04223 -0.07782 0.01006 -0.01296 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04589 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01094 0.01218 0.14712 0.37256 0.60540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09380867D-02 Quartic linear search produced a step of 0.00185. Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.30724 -0.00276 -0.00000 0.00000 0.00000 8.30724 R2 6.67579 -0.00115 0.00003 -0.00005 -0.00002 6.67577 R3 1.83546 -0.00106 -0.00002 -0.00000 -0.00002 1.83544 R4 1.82118 0.00000 0.00000 0.00000 0.00000 1.82118 A1 1.78107 0.00000 0.00000 0.00003 0.00003 1.78110 A2 2.60604 -0.00087 -0.00002 0.00007 0.00005 2.60609 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-9.640335D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.396 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.5327 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9713 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0477 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.3152 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00679569 RMS(Int)= 0.00465947 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00465946 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00465946 Iteration 1 RMS(Cart)= 0.00200550 RMS(Int)= 0.00137774 Iteration 2 RMS(Cart)= 0.00059274 RMS(Int)= 0.00151447 Iteration 3 RMS(Cart)= 0.00017529 RMS(Int)= 0.00160065 Iteration 4 RMS(Cart)= 0.00005185 RMS(Int)= 0.00162933 Iteration 5 RMS(Cart)= 0.00001534 RMS(Int)= 0.00163808 Iteration 6 RMS(Cart)= 0.00000454 RMS(Int)= 0.00164069 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00164146 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00164169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.002303 -0.000000 -0.954721 2 8 0 -0.067832 -0.000000 3.452792 3 1 0 0.340229 0.000000 2.566328 4 1 0 -1.008101 0.000000 3.241439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.408000 0.000000 3 H 3.537670 0.975876 0.000000 4 H 4.315018 0.963730 1.507902 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 488.7896178 1.8186250 1.8118836 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.2232380257 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 off. Nuclear repulsion after empirical dispersion term = 52.2220430675 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.84D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004101 0.000000 -0.011387 Rot= 1.000000 0.000000 0.000242 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70654122 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000056037 0.000000000 0.003918912 2 8 0.001932149 0.000000000 -0.007694278 3 1 -0.001883319 -0.000000000 0.003861352 4 1 0.000007208 -0.000000000 -0.000085985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007694278 RMS 0.002839608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295447 RMS 0.002198220 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 110 out of 501 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 R4 A1 R1 0.06581 R2 -0.03706 0.07131 R3 0.10208 -0.04758 0.37529 R4 -0.03634 0.02855 0.04106 0.60381 A1 -0.02070 0.01260 0.06012 0.00837 0.15651 A2 -0.03060 0.04223 -0.07782 0.01006 -0.01296 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04589 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01088 0.01218 0.14713 0.37192 0.60537 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.80533720D-05 EMin= 1.08771355D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00958700 RMS(Int)= 0.00004891 Iteration 2 RMS(Cart)= 0.00004671 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.32991 -0.00392 0.00000 0.00000 -0.00000 8.32991 R2 6.68523 -0.00000 0.00000 0.01685 0.01688 6.70210 R3 1.84414 -0.00430 0.00000 -0.00891 -0.00889 1.83525 R4 1.82119 0.00001 0.00000 0.00002 0.00002 1.82121 A1 1.78110 -0.00016 0.00000 0.00012 0.00012 1.78121 A2 2.61321 0.00002 0.00000 -0.01152 -0.01150 2.60171 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.016185 0.001800 NO RMS Displacement 0.009576 0.001200 NO Predicted change in Energy=-1.896944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.005870 0.000000 -0.954595 2 8 0 -0.069409 0.000000 3.452947 3 1 0 0.344957 -0.000000 2.574612 4 1 0 -1.007686 -0.000000 3.232874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.408000 0.000000 3 H 3.546601 0.971171 0.000000 4 H 4.305639 0.963740 1.504311 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 487.6386811 1.8187462 1.8119880 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.2412116326 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 off. Nuclear repulsion after empirical dispersion term = 52.2400182786 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.82D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005557 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000267 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70656031 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055675 -0.000000000 0.003882404 2 8 0.000062000 -0.000000000 -0.003888615 3 1 -0.000004994 0.000000000 0.000005380 4 1 -0.000001332 0.000000000 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888615 RMS 0.001586437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738977 RMS 0.001232769 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 110 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-05 DEPred=-1.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6827D-02 Trust test= 1.01D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06556 R2 -0.03674 0.07091 R3 0.10218 -0.04744 0.37772 R4 -0.03625 0.02845 0.04132 0.60381 A1 -0.02061 0.01252 0.06048 0.00838 0.15654 A2 -0.03067 0.04223 -0.07858 0.00999 -0.01306 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04613 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.01218 0.14705 0.37506 0.60548 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09171841D-02 Quartic linear search produced a step of 0.00183. Iteration 1 RMS(Cart)= 0.00006717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.32991 -0.00274 -0.00000 0.00000 0.00000 8.32991 R2 6.70210 -0.00114 0.00003 -0.00008 -0.00004 6.70206 R3 1.83525 -0.00105 -0.00002 -0.00000 -0.00002 1.83523 R4 1.82121 0.00000 0.00000 0.00000 0.00000 1.82121 A1 1.78121 0.00000 0.00000 0.00003 0.00003 1.78124 A2 2.60171 -0.00086 -0.00002 0.00010 0.00008 2.60179 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.205521D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.408 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5466 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9712 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0561 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.0669 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00681548 RMS(Int)= 0.00465500 Iteration 2 RMS(Cart)= 0.00001503 RMS(Int)= 0.00465499 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00465499 Iteration 1 RMS(Cart)= 0.00200749 RMS(Int)= 0.00137379 Iteration 2 RMS(Cart)= 0.00059220 RMS(Int)= 0.00150998 Iteration 3 RMS(Cart)= 0.00017480 RMS(Int)= 0.00159565 Iteration 4 RMS(Cart)= 0.00005161 RMS(Int)= 0.00162411 Iteration 5 RMS(Cart)= 0.00001524 RMS(Int)= 0.00163276 Iteration 6 RMS(Cart)= 0.00000450 RMS(Int)= 0.00163534 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00163610 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00163633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.003084 0.000000 -0.963278 2 8 0 -0.068931 0.000000 3.456232 3 1 0 0.342441 -0.000000 2.571443 4 1 0 -1.008433 -0.000000 3.241441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.420000 0.000000 3 H 3.551568 0.975745 0.000000 4 H 4.323238 0.963743 1.507899 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 488.0398449 1.8087506 1.8020718 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.1038532394 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 off. Nuclear repulsion after empirical dispersion term = 52.1026672734 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004118 -0.000000 -0.011403 Rot= 1.000000 -0.000000 0.000241 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70645369 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055567 -0.000000000 0.003884483 2 8 0.001939452 -0.000000000 -0.007639604 3 1 -0.001892244 0.000000000 0.003840842 4 1 0.000008359 0.000000000 -0.000085721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007639604 RMS 0.002821899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277132 RMS 0.002185398 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 111 out of 501 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 R4 A1 R1 0.06556 R2 -0.03674 0.07091 R3 0.10218 -0.04744 0.37772 R4 -0.03625 0.02845 0.04132 0.60381 A1 -0.02061 0.01252 0.06048 0.00838 0.15654 A2 -0.03067 0.04223 -0.07858 0.00999 -0.01306 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04613 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01086 0.01218 0.14706 0.37441 0.60545 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.77327613D-05 EMin= 1.08550332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00959233 RMS(Int)= 0.00004903 Iteration 2 RMS(Cart)= 0.00004684 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.00389 0.00000 0.00000 -0.00000 8.35259 R2 6.71149 0.00000 0.00000 0.01688 0.01690 6.72839 R3 1.84389 -0.00428 0.00000 -0.00887 -0.00885 1.83504 R4 1.82121 0.00001 0.00000 0.00002 0.00002 1.82123 A1 1.78124 -0.00016 0.00000 0.00012 0.00012 1.78136 A2 2.60894 0.00002 0.00000 -0.01152 -0.01151 2.59744 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.016203 0.001800 NO RMS Displacement 0.009581 0.001200 NO Predicted change in Energy=-1.880999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.006645 -0.000000 -0.963152 2 8 0 -0.070519 -0.000000 3.456386 3 1 0 0.347152 0.000000 2.579737 4 1 0 -1.007994 0.000000 3.232867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.420000 0.000000 3 H 3.560511 0.971062 0.000000 4 H 4.313848 0.963753 1.504327 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 486.9068787 1.8088697 1.8021746 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.1217890385 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 off. Nuclear repulsion after empirical dispersion term = 52.1206046735 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.82D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005546 -0.000000 0.000195 Rot= 1.000000 -0.000000 -0.000265 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70647261 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055217 0.000000000 0.003849022 2 8 0.000061969 0.000000000 -0.003855421 3 1 -0.000005957 -0.000000000 0.000005739 4 1 -0.000000794 -0.000000000 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855421 RMS 0.001572848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717654 RMS 0.001222681 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 111 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-05 DEPred=-1.88D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6835D-02 Trust test= 1.01D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06531 R2 -0.03642 0.07055 R3 0.10223 -0.04730 0.37993 R4 -0.03617 0.02838 0.04154 0.60381 A1 -0.02054 0.01246 0.06078 0.00839 0.15657 A2 -0.03072 0.04223 -0.07929 0.00993 -0.01315 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04635 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01090 0.01218 0.14700 0.37738 0.60556 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09013056D-02 Quartic linear search produced a step of 0.00178. Iteration 1 RMS(Cart)= 0.00008751 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.00272 -0.00000 0.00000 0.00000 8.35259 R2 6.72839 -0.00112 0.00003 -0.00010 -0.00007 6.72832 R3 1.83504 -0.00104 -0.00002 -0.00000 -0.00002 1.83503 R4 1.82123 0.00000 0.00000 0.00000 0.00000 1.82123 A1 1.78136 0.00000 0.00000 0.00003 0.00003 1.78139 A2 2.59744 -0.00086 -0.00002 0.00013 0.00011 2.59755 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-6.566762D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.42 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5605 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9711 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0646 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.8222 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00683495 RMS(Int)= 0.00465057 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00465056 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00465056 Iteration 1 RMS(Cart)= 0.00200941 RMS(Int)= 0.00136988 Iteration 2 RMS(Cart)= 0.00059164 RMS(Int)= 0.00150555 Iteration 3 RMS(Cart)= 0.00017431 RMS(Int)= 0.00159071 Iteration 4 RMS(Cart)= 0.00005136 RMS(Int)= 0.00161894 Iteration 5 RMS(Cart)= 0.00001514 RMS(Int)= 0.00162751 Iteration 6 RMS(Cart)= 0.00000446 RMS(Int)= 0.00163006 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00163081 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00163103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.003848 -0.000000 -0.971845 2 8 0 -0.070020 -0.000000 3.459661 3 1 0 0.344616 0.000000 2.576539 4 1 0 -1.008755 0.000000 3.241483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.432000 0.000000 3 H 3.565453 0.975616 0.000000 4 H 4.331509 0.963756 1.507900 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 487.3040448 1.7989541 1.7923374 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.9851120111 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 off. Nuclear repulsion after empirical dispersion term = 51.9839349484 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004135 0.000000 -0.011419 Rot= 1.000000 0.000000 0.000240 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70636690 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000055063 0.000000000 0.003850795 2 8 0.001946493 0.000000000 -0.007585810 3 1 -0.001900900 -0.000000000 0.003820492 4 1 0.000009470 -0.000000000 -0.000085477 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585810 RMS 0.002804490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004259080 RMS 0.002172799 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 112 out of 501 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 R4 A1 R1 0.06531 R2 -0.03642 0.07055 R3 0.10223 -0.04730 0.37993 R4 -0.03617 0.02838 0.04154 0.60381 A1 -0.02054 0.01246 0.06078 0.00839 0.15657 A2 -0.03072 0.04223 -0.07929 0.00993 -0.01315 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04635 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01084 0.01218 0.14701 0.37672 0.60552 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.74158536D-05 EMin= 1.08379649D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00957909 RMS(Int)= 0.00004894 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.37527 -0.00386 0.00000 0.00000 -0.00000 8.37527 R2 6.73773 0.00001 0.00000 0.01688 0.01690 6.75463 R3 1.84365 -0.00426 0.00000 -0.00883 -0.00881 1.83484 R4 1.82123 0.00001 0.00000 0.00002 0.00002 1.82125 A1 1.78139 -0.00016 0.00000 0.00012 0.00012 1.78152 A2 2.60474 0.00002 0.00000 -0.01150 -0.01148 2.59326 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.016187 0.001800 NO RMS Displacement 0.009568 0.001200 NO Predicted change in Energy=-1.865272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.007397 -0.000000 -0.971723 2 8 0 -0.071616 -0.000000 3.459812 3 1 0 0.349297 0.000000 2.584832 4 1 0 -1.008292 0.000000 3.232917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.432000 0.000000 3 H 3.574397 0.970956 0.000000 4 H 4.322128 0.963766 1.504348 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 486.1927828 1.7990707 1.7924381 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 52.0030048960 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 off. Nuclear repulsion after empirical dispersion term = 52.0018294294 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005524 -0.000000 0.000188 Rot= 1.000000 -0.000000 -0.000262 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70638567 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054741 0.000000000 0.003816393 2 8 0.000061855 0.000000000 -0.003822912 3 1 -0.000006753 -0.000000000 0.000006014 4 1 -0.000000361 -0.000000000 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822912 RMS 0.001559552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696772 RMS 0.001212808 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 112 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-05 DEPred=-1.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6754D-02 Trust test= 1.01D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06505 R2 -0.03612 0.07020 R3 0.10225 -0.04716 0.38197 R4 -0.03610 0.02831 0.04172 0.60380 A1 -0.02048 0.01241 0.06105 0.00840 0.15659 A2 -0.03075 0.04222 -0.07993 0.00988 -0.01323 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04655 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01218 0.14696 0.37954 0.60563 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08897146D-02 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00010461 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.37527 -0.00270 -0.00000 0.00000 0.00000 8.37527 R2 6.75463 -0.00111 0.00003 -0.00012 -0.00009 6.75454 R3 1.83484 -0.00102 -0.00002 -0.00000 -0.00002 1.83483 R4 1.82125 0.00000 0.00000 0.00000 0.00000 1.82126 A1 1.78152 0.00000 0.00000 0.00003 0.00003 1.78155 A2 2.59326 -0.00086 -0.00002 0.00015 0.00013 2.59339 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-5.029105D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.432 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5744 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.971 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0734 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.5828 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00685403 RMS(Int)= 0.00464620 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00464619 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00464619 Iteration 1 RMS(Cart)= 0.00201125 RMS(Int)= 0.00136604 Iteration 2 RMS(Cart)= 0.00059108 RMS(Int)= 0.00150118 Iteration 3 RMS(Cart)= 0.00017381 RMS(Int)= 0.00158584 Iteration 4 RMS(Cart)= 0.00005112 RMS(Int)= 0.00161385 Iteration 5 RMS(Cart)= 0.00001504 RMS(Int)= 0.00162234 Iteration 6 RMS(Cart)= 0.00000442 RMS(Int)= 0.00162486 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00162560 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00162582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.004590 0.000000 -0.980424 2 8 0 -0.071096 0.000000 3.463078 3 1 0 0.346744 -0.000000 2.581607 4 1 0 -1.009065 -0.000000 3.241577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.444000 0.000000 3 H 3.579315 0.975491 0.000000 4 H 4.339846 0.963768 1.507906 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 486.5852498 1.7892343 1.7826792 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.8670049177 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 off. Nuclear repulsion after empirical dispersion term = 51.8658366675 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004150 0.000000 -0.011433 Rot= 1.000000 0.000000 0.000239 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70628085 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054546 -0.000000000 0.003817871 2 8 0.001953226 -0.000000000 -0.007533014 3 1 -0.001909156 0.000000000 0.003800379 4 1 0.000010476 0.000000000 -0.000085236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007533014 RMS 0.002787407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241284 RMS 0.002160431 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 113 out of 501 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 R4 A1 R1 0.06505 R2 -0.03612 0.07020 R3 0.10225 -0.04716 0.38197 R4 -0.03610 0.02831 0.04172 0.60380 A1 -0.02048 0.01241 0.06105 0.00840 0.15659 A2 -0.03075 0.04222 -0.07993 0.00988 -0.01323 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04655 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01083 0.01218 0.14697 0.37887 0.60559 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71053777D-05 EMin= 1.08252503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955390 RMS(Int)= 0.00004873 Iteration 2 RMS(Cart)= 0.00004662 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39794 -0.00383 0.00000 0.00000 -0.00000 8.39794 R2 6.76393 0.00001 0.00000 0.01687 0.01689 6.78082 R3 1.84341 -0.00424 0.00000 -0.00879 -0.00877 1.83465 R4 1.82126 0.00001 0.00000 0.00002 0.00002 1.82128 A1 1.78155 -0.00016 0.00000 0.00013 0.00013 1.78167 A2 2.60062 0.00003 0.00000 -0.01146 -0.01144 2.58918 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.016150 0.001800 NO RMS Displacement 0.009543 0.001200 NO Predicted change in Energy=-1.849885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.008120 -0.000000 -0.980307 2 8 0 -0.072695 -0.000000 3.463223 3 1 0 0.351387 0.000000 2.589891 4 1 0 -1.008579 0.000000 3.233031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.444000 0.000000 3 H 3.588253 0.970853 0.000000 4 H 4.330489 0.963777 1.504372 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 485.4978678 1.7893480 1.7827774 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.8848525831 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 off. Nuclear repulsion after empirical dispersion term = 51.8836859230 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005493 -0.000000 0.000179 Rot= 1.000000 -0.000000 -0.000259 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70629945 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054266 0.000000000 0.003784490 2 8 0.000061636 0.000000000 -0.003791050 3 1 -0.000007286 -0.000000000 0.000006178 4 1 -0.000000083 -0.000000000 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791050 RMS 0.001546535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676308 RMS 0.001203140 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 113 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-05 DEPred=-1.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6616D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06480 R2 -0.03583 0.06988 R3 0.10223 -0.04702 0.38386 R4 -0.03604 0.02825 0.04187 0.60380 A1 -0.02043 0.01237 0.06128 0.00841 0.15661 A2 -0.03078 0.04221 -0.08053 0.00984 -0.01330 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04674 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01088 0.01218 0.14692 0.38156 0.60569 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08811851D-02 Quartic linear search produced a step of 0.00169. Iteration 1 RMS(Cart)= 0.00011610 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39794 -0.00268 -0.00000 0.00000 0.00000 8.39794 R2 6.78082 -0.00110 0.00003 -0.00013 -0.00010 6.78071 R3 1.83465 -0.00101 -0.00001 -0.00000 -0.00002 1.83463 R4 1.82128 0.00000 0.00000 0.00000 0.00000 1.82128 A1 1.78167 0.00000 0.00000 0.00003 0.00003 1.78171 A2 2.58918 -0.00086 -0.00002 0.00017 0.00015 2.58933 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.858585D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.444 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5883 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9709 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0824 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.3491 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00687267 RMS(Int)= 0.00464190 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00464189 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00464189 Iteration 1 RMS(Cart)= 0.00201300 RMS(Int)= 0.00136226 Iteration 2 RMS(Cart)= 0.00059050 RMS(Int)= 0.00149689 Iteration 3 RMS(Cart)= 0.00017333 RMS(Int)= 0.00158107 Iteration 4 RMS(Cart)= 0.00005088 RMS(Int)= 0.00160886 Iteration 5 RMS(Cart)= 0.00001494 RMS(Int)= 0.00161727 Iteration 6 RMS(Cart)= 0.00000439 RMS(Int)= 0.00161975 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00162049 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00162070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.005306 -0.000000 -0.989016 2 8 0 -0.072157 -0.000000 3.466483 3 1 0 0.348822 0.000000 2.586641 4 1 0 -1.009365 0.000000 3.241730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.456000 0.000000 3 H 3.593150 0.975369 0.000000 4 H 4.348257 0.963780 1.507916 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 485.8845273 1.7795903 1.7730961 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.7495260155 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 off. Nuclear repulsion after empirical dispersion term = 51.7483664857 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004160 0.000000 -0.011445 Rot= 1.000000 0.000000 0.000238 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70619550 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000054033 0.000000000 0.003785664 2 8 0.001959624 0.000000000 -0.007481202 3 1 -0.001916914 -0.000000000 0.003780522 4 1 0.000011323 -0.000000000 -0.000084985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007481202 RMS 0.002770634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004223690 RMS 0.002148273 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 114 out of 501 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 R4 A1 R1 0.06480 R2 -0.03583 0.06988 R3 0.10223 -0.04702 0.38386 R4 -0.03604 0.02825 0.04187 0.60380 A1 -0.02043 0.01237 0.06128 0.00841 0.15661 A2 -0.03078 0.04221 -0.08053 0.00984 -0.01330 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04674 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01082 0.01218 0.14693 0.38089 0.60566 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68028905D-05 EMin= 1.08157146D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00952447 RMS(Int)= 0.00004847 Iteration 2 RMS(Cart)= 0.00004640 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001145 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.42062 -0.00380 0.00000 0.00000 -0.00000 8.42062 R2 6.79007 0.00001 0.00000 0.01685 0.01687 6.80694 R3 1.84318 -0.00422 0.00000 -0.00875 -0.00872 1.83445 R4 1.82128 0.00001 0.00000 0.00002 0.00002 1.82130 A1 1.78171 -0.00016 0.00000 0.00013 0.00013 1.78184 A2 2.59660 0.00003 0.00000 -0.01142 -0.01140 2.58520 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.016105 0.001800 NO RMS Displacement 0.009514 0.001200 NO Predicted change in Energy=-1.834901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.008817 0.000000 -0.988905 2 8 0 -0.073758 0.000000 3.466622 3 1 0 0.353423 -0.000000 2.594914 4 1 0 -1.008855 -0.000000 3.233207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.456000 0.000000 3 H 3.602079 0.970752 0.000000 4 H 4.338929 0.963789 1.504400 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 484.8215056 1.7797010 1.7731919 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.7673288094 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 off. Nuclear repulsion after empirical dispersion term = 51.7661708625 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.83D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005460 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000256 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70621395 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053809 -0.000000000 0.003753222 2 8 0.000061302 -0.000000000 -0.003759746 3 1 -0.000007497 0.000000000 0.000006221 4 1 0.000000004 0.000000000 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759746 RMS 0.001533762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656205 RMS 0.001193649 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 114 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-05 DEPred=-1.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6456D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06456 R2 -0.03555 0.06957 R3 0.10221 -0.04688 0.38568 R4 -0.03599 0.02820 0.04201 0.60380 A1 -0.02038 0.01233 0.06150 0.00841 0.15662 A2 -0.03080 0.04220 -0.08111 0.00980 -0.01336 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04691 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01087 0.01218 0.14689 0.38352 0.60576 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08741544D-02 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.00012036 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.42062 -0.00266 -0.00000 0.00000 0.00000 8.42062 R2 6.80694 -0.00109 0.00003 -0.00013 -0.00011 6.80684 R3 1.83445 -0.00100 -0.00001 -0.00000 -0.00001 1.83444 R4 1.82130 -0.00000 0.00000 0.00000 0.00000 1.82130 A1 1.78184 0.00000 0.00000 0.00003 0.00003 1.78187 A2 2.58520 -0.00085 -0.00002 0.00017 0.00015 2.58535 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.273730D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.456 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.6021 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9708 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0917 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.1211 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00689091 RMS(Int)= 0.00463766 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00463765 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00463765 Iteration 1 RMS(Cart)= 0.00201468 RMS(Int)= 0.00135855 Iteration 2 RMS(Cart)= 0.00058993 RMS(Int)= 0.00149267 Iteration 3 RMS(Cart)= 0.00017284 RMS(Int)= 0.00157638 Iteration 4 RMS(Cart)= 0.00005065 RMS(Int)= 0.00160396 Iteration 5 RMS(Cart)= 0.00001484 RMS(Int)= 0.00161228 Iteration 6 RMS(Cart)= 0.00000435 RMS(Int)= 0.00161474 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00161546 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00161568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.005999 0.000000 -0.997619 2 8 0 -0.073204 0.000000 3.469875 3 1 0 0.350850 -0.000000 2.591645 4 1 0 -1.009654 -0.000000 3.241937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.468000 0.000000 3 H 3.606960 0.975249 0.000000 4 H 4.356737 0.963791 1.507929 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 485.2009663 1.7700213 1.7635877 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.6326726075 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 off. Nuclear repulsion after empirical dispersion term = 51.6315217051 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004165 0.000000 -0.011456 Rot= 1.000000 0.000000 0.000236 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70611085 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053542 -0.000000000 0.003754070 2 8 0.001965685 -0.000000000 -0.007430248 3 1 -0.001924118 0.000000000 0.003760884 4 1 0.000011974 0.000000000 -0.000084706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007430248 RMS 0.002754121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004206220 RMS 0.002136283 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 115 out of 501 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 R4 A1 R1 0.06456 R2 -0.03555 0.06957 R3 0.10221 -0.04688 0.38568 R4 -0.03599 0.02820 0.04201 0.60380 A1 -0.02038 0.01233 0.06150 0.00841 0.15662 A2 -0.03080 0.04220 -0.08111 0.00980 -0.01336 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04691 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01081 0.01218 0.14690 0.38284 0.60572 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.65087217D-05 EMin= 1.08078359D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949873 RMS(Int)= 0.00004825 Iteration 2 RMS(Cart)= 0.00004621 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44330 -0.00377 0.00000 0.00000 -0.00000 8.44330 R2 6.81617 0.00002 0.00000 0.01684 0.01686 6.83302 R3 1.84295 -0.00421 0.00000 -0.00871 -0.00869 1.83427 R4 1.82130 0.00001 0.00000 0.00002 0.00002 1.82132 A1 1.78187 -0.00016 0.00000 0.00013 0.00013 1.78200 A2 2.59266 0.00003 0.00000 -0.01137 -0.01136 2.58131 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.016067 0.001800 NO RMS Displacement 0.009488 0.001200 NO Predicted change in Energy=-1.820321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.009492 0.000000 -0.997513 2 8 0 -0.074808 0.000000 3.470009 3 1 0 0.355414 -0.000000 2.599908 4 1 0 -1.009122 -0.000000 3.233435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.468000 0.000000 3 H 3.615881 0.970653 0.000000 4 H 4.347434 0.963800 1.504431 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 484.1611411 1.7701293 1.7636811 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.6504331347 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 off. Nuclear repulsion after empirical dispersion term = 51.6492838071 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.84D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005430 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000253 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70612916 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053382 -0.000000000 0.003722456 2 8 0.000060854 -0.000000000 -0.003728877 3 1 -0.000007359 0.000000000 0.000006147 4 1 -0.000000113 0.000000000 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728877 RMS 0.001521180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636381 RMS 0.001184298 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 115 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-05 DEPred=-1.82D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6314D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06432 R2 -0.03528 0.06926 R3 0.10220 -0.04674 0.38750 R4 -0.03594 0.02815 0.04215 0.60380 A1 -0.02033 0.01229 0.06173 0.00842 0.15664 A2 -0.03082 0.04219 -0.08168 0.00976 -0.01343 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04709 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01087 0.01218 0.14685 0.38547 0.60582 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08669054D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00011658 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44330 -0.00264 -0.00000 0.00000 0.00000 8.44330 R2 6.83302 -0.00108 0.00003 -0.00013 -0.00010 6.83292 R3 1.83427 -0.00099 -0.00001 -0.00000 -0.00001 1.83425 R4 1.82132 -0.00000 0.00000 0.00000 0.00000 1.82132 A1 1.78200 0.00000 0.00000 0.00003 0.00003 1.78203 A2 2.58131 -0.00085 -0.00002 0.00017 0.00015 2.58145 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.370814D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.468 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6159 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9707 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1011 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.8979 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00690882 RMS(Int)= 0.00463348 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00463347 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00463347 Iteration 1 RMS(Cart)= 0.00201629 RMS(Int)= 0.00135489 Iteration 2 RMS(Cart)= 0.00058934 RMS(Int)= 0.00148852 Iteration 3 RMS(Cart)= 0.00017236 RMS(Int)= 0.00157175 Iteration 4 RMS(Cart)= 0.00005042 RMS(Int)= 0.00159912 Iteration 5 RMS(Cart)= 0.00001475 RMS(Int)= 0.00160737 Iteration 6 RMS(Cart)= 0.00000431 RMS(Int)= 0.00160980 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00161052 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00161073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.006673 0.000000 -1.006233 2 8 0 -0.074240 0.000000 3.473257 3 1 0 0.352840 -0.000000 2.596626 4 1 0 -1.009933 -0.000000 3.242188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.480000 0.000000 3 H 3.620751 0.975131 0.000000 4 H 4.365273 0.963802 1.507946 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 484.5318722 1.7605272 1.7541536 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.5164447601 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 off. Nuclear repulsion after empirical dispersion term = 51.5153023913 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004165 -0.000000 -0.011463 Rot= 1.000000 -0.000000 0.000235 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70602689 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000053084 -0.000000000 0.003722945 2 8 0.001971426 -0.000000000 -0.007379932 3 1 -0.001930757 0.000000000 0.003741376 4 1 0.000012414 0.000000000 -0.000084390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379932 RMS 0.002737792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004188771 RMS 0.002124400 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 116 out of 501 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 R4 A1 R1 0.06432 R2 -0.03528 0.06926 R3 0.10220 -0.04674 0.38750 R4 -0.03594 0.02815 0.04215 0.60380 A1 -0.02033 0.01229 0.06173 0.00842 0.15664 A2 -0.03082 0.04219 -0.08168 0.00976 -0.01343 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04709 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01080 0.01218 0.14686 0.38478 0.60579 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.62220328D-05 EMin= 1.07999227D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948406 RMS(Int)= 0.00004814 Iteration 2 RMS(Cart)= 0.00004614 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.00374 0.00000 0.00000 -0.00000 8.46597 R2 6.84223 0.00002 0.00000 0.01683 0.01686 6.85908 R3 1.84273 -0.00419 0.00000 -0.00867 -0.00865 1.83408 R4 1.82132 0.00001 0.00000 0.00002 0.00002 1.82134 A1 1.78203 -0.00015 0.00000 0.00013 0.00013 1.78217 A2 2.58879 0.00004 0.00000 -0.01135 -0.01133 2.57746 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.016048 0.001800 NO RMS Displacement 0.009473 0.001200 NO Predicted change in Energy=-1.806092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.010152 0.000000 -1.006131 2 8 0 -0.075849 0.000000 3.473388 3 1 0 0.357373 -0.000000 2.604885 4 1 0 -1.009379 -0.000000 3.233696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.480000 0.000000 3 H 3.629671 0.970555 0.000000 4 H 4.355982 0.963810 1.504464 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 483.5126542 1.7606328 1.7542450 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.5341672803 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 off. Nuclear repulsion after empirical dispersion term = 51.5330264776 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.84D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005406 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000250 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70604506 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052993 -0.000000000 0.003692032 2 8 0.000060305 -0.000000000 -0.003698303 3 1 -0.000006887 0.000000000 0.000005976 4 1 -0.000000425 0.000000000 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698303 RMS 0.001508727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616743 RMS 0.001175042 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 116 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-05 DEPred=-1.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6224D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06409 R2 -0.03500 0.06894 R3 0.10222 -0.04659 0.38940 R4 -0.03588 0.02809 0.04232 0.60380 A1 -0.02028 0.01224 0.06197 0.00843 0.15666 A2 -0.03085 0.04217 -0.08227 0.00972 -0.01350 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04727 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.01218 0.14681 0.38749 0.60590 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08577435D-02 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.00010481 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.00262 -0.00000 0.00000 0.00000 8.46597 R2 6.85908 -0.00107 0.00003 -0.00012 -0.00009 6.85899 R3 1.83408 -0.00098 -0.00001 -0.00000 -0.00001 1.83407 R4 1.82134 0.00000 0.00000 0.00000 0.00000 1.82134 A1 1.78217 0.00000 0.00000 0.00003 0.00003 1.78220 A2 2.57746 -0.00085 -0.00002 0.00015 0.00013 2.57759 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.108117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.48 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6297 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9706 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1106 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.6778 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00692649 RMS(Int)= 0.00462932 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00462931 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00462931 Iteration 1 RMS(Cart)= 0.00201784 RMS(Int)= 0.00135125 Iteration 2 RMS(Cart)= 0.00058874 RMS(Int)= 0.00148439 Iteration 3 RMS(Cart)= 0.00017188 RMS(Int)= 0.00156716 Iteration 4 RMS(Cart)= 0.00005019 RMS(Int)= 0.00159433 Iteration 5 RMS(Cart)= 0.00001466 RMS(Int)= 0.00160250 Iteration 6 RMS(Cart)= 0.00000428 RMS(Int)= 0.00160491 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00160561 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00160582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.007336 0.000000 -1.014853 2 8 0 -0.075271 0.000000 3.476633 3 1 0 0.354803 -0.000000 2.601595 4 1 0 -1.010203 -0.000000 3.242464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.492000 0.000000 3 H 3.634535 0.975015 0.000000 4 H 4.373842 0.963812 1.507964 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 483.8731302 1.7511077 1.7447934 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.4008445851 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 off. Nuclear repulsion after empirical dispersion term = 51.3997106559 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004159 -0.000000 -0.011469 Rot= 1.000000 -0.000000 0.000233 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70594362 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052667 -0.000000000 0.003692124 2 8 0.001976884 -0.000000000 -0.007329968 3 1 -0.001936866 0.000000000 0.003721871 4 1 0.000012648 0.000000000 -0.000084027 ------------------------------------------------------------------- Cartesian Forces: Max 0.007329968 RMS 0.002721551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171231 RMS 0.002112554 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 117 out of 501 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 R4 A1 R1 0.06409 R2 -0.03500 0.06894 R3 0.10222 -0.04659 0.38940 R4 -0.03588 0.02809 0.04232 0.60380 A1 -0.02028 0.01224 0.06197 0.00843 0.15666 A2 -0.03085 0.04217 -0.08227 0.00972 -0.01350 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04727 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01079 0.01218 0.14682 0.38680 0.60586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.59410142D-05 EMin= 1.07902895D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948651 RMS(Int)= 0.00004822 Iteration 2 RMS(Cart)= 0.00004622 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48865 -0.00372 0.00000 0.00000 -0.00000 8.48865 R2 6.86828 0.00002 0.00000 0.01685 0.01687 6.88515 R3 1.84251 -0.00417 0.00000 -0.00863 -0.00861 1.83390 R4 1.82134 0.00001 0.00000 0.00001 0.00001 1.82136 A1 1.78220 -0.00015 0.00000 0.00014 0.00014 1.78233 A2 2.58497 0.00004 0.00000 -0.01135 -0.01133 2.57364 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.016060 0.001800 NO RMS Displacement 0.009476 0.001200 NO Predicted change in Energy=-1.792113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.010808 0.000000 -1.014752 2 8 0 -0.076890 0.000000 3.476762 3 1 0 0.359318 -0.000000 2.609863 4 1 0 -1.009627 -0.000000 3.233965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.492000 0.000000 3 H 3.643464 0.970459 0.000000 4 H 4.364543 0.963820 1.504498 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 482.8708463 1.7512115 1.7448834 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.4185343187 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 off. Nuclear repulsion after empirical dispersion term = 51.4174019464 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.84D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005395 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000248 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70596165 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052646 -0.000000000 0.003661779 2 8 0.000059678 -0.000000000 -0.003667875 3 1 -0.000006126 0.000000000 0.000005734 4 1 -0.000000906 0.000000000 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667875 RMS 0.001496338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597194 RMS 0.001165833 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 117 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-05 DEPred=-1.79D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6218D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06388 R2 -0.03472 0.06860 R3 0.10227 -0.04644 0.39147 R4 -0.03581 0.02803 0.04251 0.60380 A1 -0.02021 0.01219 0.06226 0.00844 0.15668 A2 -0.03088 0.04215 -0.08289 0.00966 -0.01358 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04746 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01085 0.01218 0.14677 0.38965 0.60598 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08451459D-02 Quartic linear search produced a step of 0.00170. Iteration 1 RMS(Cart)= 0.00008588 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48865 -0.00260 -0.00000 0.00000 0.00000 8.48865 R2 6.88515 -0.00106 0.00003 -0.00010 -0.00007 6.88508 R3 1.83390 -0.00097 -0.00001 -0.00000 -0.00002 1.83389 R4 1.82136 0.00000 0.00000 0.00000 0.00000 1.82136 A1 1.78233 0.00000 0.00000 0.00003 0.00003 1.78236 A2 2.57364 -0.00085 -0.00002 0.00012 0.00011 2.57375 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-5.322967D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.492 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6435 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9705 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1201 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.4587 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00694405 RMS(Int)= 0.00462516 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00462515 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00462515 Iteration 1 RMS(Cart)= 0.00201933 RMS(Int)= 0.00134762 Iteration 2 RMS(Cart)= 0.00058812 RMS(Int)= 0.00148027 Iteration 3 RMS(Cart)= 0.00017139 RMS(Int)= 0.00156258 Iteration 4 RMS(Cart)= 0.00004996 RMS(Int)= 0.00158954 Iteration 5 RMS(Cart)= 0.00001456 RMS(Int)= 0.00159763 Iteration 6 RMS(Cart)= 0.00000424 RMS(Int)= 0.00160001 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00160071 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00160091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.007998 0.000000 -1.023477 2 8 0 -0.076302 0.000000 3.480005 3 1 0 0.356758 -0.000000 2.606569 4 1 0 -1.010465 -0.000000 3.242742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.504000 0.000000 3 H 3.648326 0.974900 0.000000 4 H 4.382415 0.963823 1.507983 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 483.2196701 1.7417629 1.7355073 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.2858754218 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 off. Nuclear repulsion after empirical dispersion term = 51.2847498384 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004149 -0.000000 -0.011473 Rot= 1.000000 -0.000000 0.000231 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70586104 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052294 -0.000000000 0.003661437 2 8 0.001982105 -0.000000000 -0.007280031 3 1 -0.001942514 0.000000000 0.003702208 4 1 0.000012703 0.000000000 -0.000083615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007280031 RMS 0.002705293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153489 RMS 0.002100668 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 118 out of 501 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 R4 A1 R1 0.06388 R2 -0.03472 0.06860 R3 0.10227 -0.04644 0.39147 R4 -0.03581 0.02803 0.04251 0.60380 A1 -0.02021 0.01219 0.06226 0.00844 0.15668 A2 -0.03088 0.04215 -0.08289 0.00966 -0.01358 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04746 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01078 0.01218 0.14678 0.38895 0.60594 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.56631366D-05 EMin= 1.07774067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00951040 RMS(Int)= 0.00004853 Iteration 2 RMS(Cart)= 0.00004651 RMS(Int)= 0.00001114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001114 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.51133 -0.00369 0.00000 0.00000 -0.00000 8.51133 R2 6.89434 0.00003 0.00000 0.01689 0.01691 6.91125 R3 1.84229 -0.00415 0.00000 -0.00859 -0.00857 1.83372 R4 1.82136 0.00001 0.00000 0.00001 0.00001 1.82138 A1 1.78236 -0.00015 0.00000 0.00014 0.00014 1.78250 A2 2.58116 0.00004 0.00000 -0.01138 -0.01136 2.56980 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.016110 0.001800 NO RMS Displacement 0.009499 0.001200 NO Predicted change in Energy=-1.778253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.011472 0.000000 -1.023374 2 8 0 -0.077938 0.000000 3.480136 3 1 0 0.361269 -0.000000 2.614859 4 1 0 -1.009867 -0.000000 3.234217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.504000 0.000000 3 H 3.657277 0.970364 0.000000 4 H 4.373084 0.963830 1.504533 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 482.2299813 1.7418656 1.7355964 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.3035378260 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 off. Nuclear repulsion after empirical dispersion term = 51.3024137901 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005397 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000246 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70587893 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052339 -0.000000000 0.003631535 2 8 0.000058997 -0.000000000 -0.003637451 3 1 -0.000005143 0.000000000 0.000005451 4 1 -0.000001516 0.000000000 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637451 RMS 0.001483952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577642 RMS 0.001156626 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 118 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-05 DEPred=-1.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6316D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06367 R2 -0.03443 0.06823 R3 0.10237 -0.04628 0.39378 R4 -0.03572 0.02794 0.04275 0.60380 A1 -0.02013 0.01212 0.06260 0.00845 0.15671 A2 -0.03093 0.04212 -0.08358 0.00960 -0.01367 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04766 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.01218 0.14671 0.39200 0.60608 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08278720D-02 Quartic linear search produced a step of 0.00177. Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.51133 -0.00258 -0.00000 0.00000 0.00000 8.51133 R2 6.91125 -0.00105 0.00003 -0.00007 -0.00004 6.91121 R3 1.83372 -0.00095 -0.00002 -0.00000 -0.00002 1.83371 R4 1.82138 0.00000 0.00000 0.00000 0.00000 1.82138 A1 1.78250 0.00000 0.00000 0.00003 0.00003 1.78252 A2 2.56980 -0.00085 -0.00002 0.00009 0.00007 2.56987 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-6.785730D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.504 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6573 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9704 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1296 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.2384 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00696165 RMS(Int)= 0.00462095 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00462094 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00462094 Iteration 1 RMS(Cart)= 0.00202078 RMS(Int)= 0.00134395 Iteration 2 RMS(Cart)= 0.00058748 RMS(Int)= 0.00147611 Iteration 3 RMS(Cart)= 0.00017089 RMS(Int)= 0.00155795 Iteration 4 RMS(Cart)= 0.00004972 RMS(Int)= 0.00158471 Iteration 5 RMS(Cart)= 0.00001447 RMS(Int)= 0.00159273 Iteration 6 RMS(Cart)= 0.00000421 RMS(Int)= 0.00159508 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00159576 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00159596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.008669 0.000000 -1.032100 2 8 0 -0.077342 0.000000 3.483377 3 1 0 0.358722 -0.000000 2.611565 4 1 0 -1.010718 -0.000000 3.242996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.516000 0.000000 3 H 3.662141 0.974786 0.000000 4 H 4.390962 0.963833 1.508001 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 482.5659808 1.7324927 1.7262950 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.1715410167 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 off. Nuclear repulsion after empirical dispersion term = 51.1704236854 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004136 -0.000000 -0.011475 Rot= 1.000000 -0.000000 0.000229 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70577915 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051964 -0.000000000 0.003630727 2 8 0.001987138 -0.000000000 -0.007229783 3 1 -0.001947792 0.000000000 0.003682207 4 1 0.000012618 0.000000000 -0.000083151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007229783 RMS 0.002688912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004135432 RMS 0.002088671 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 119 out of 501 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 R4 A1 R1 0.06367 R2 -0.03443 0.06823 R3 0.10237 -0.04628 0.39378 R4 -0.03572 0.02794 0.04275 0.60380 A1 -0.02013 0.01212 0.06260 0.00845 0.15671 A2 -0.03093 0.04212 -0.08358 0.00960 -0.01367 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04766 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01076 0.01218 0.14672 0.39130 0.60603 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53853231D-05 EMin= 1.07600132D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955807 RMS(Int)= 0.00004910 Iteration 2 RMS(Cart)= 0.00004704 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.53400 -0.00366 0.00000 0.00000 -0.00000 8.53400 R2 6.92044 0.00003 0.00000 0.01696 0.01698 6.93743 R3 1.84208 -0.00414 0.00000 -0.00856 -0.00853 1.83354 R4 1.82138 0.00001 0.00000 0.00001 0.00001 1.82139 A1 1.78253 -0.00015 0.00000 0.00014 0.00014 1.78266 A2 2.57731 0.00004 0.00000 -0.01144 -0.01142 2.56589 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.016203 0.001800 NO RMS Displacement 0.009547 0.001200 NO Predicted change in Energy=-1.764356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.012154 0.000000 -1.031991 2 8 0 -0.079001 0.000000 3.483514 3 1 0 0.363246 -0.000000 2.619894 4 1 0 -1.010098 -0.000000 3.234421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.516000 0.000000 3 H 3.671129 0.970269 0.000000 4 H 4.381571 0.963841 1.504566 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.5843297 1.7325950 1.7263840 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.1891810695 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 off. Nuclear repulsion after empirical dispersion term = 51.1880652762 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005414 -0.000000 0.000164 Rot= 1.000000 -0.000000 -0.000245 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70579690 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000052068 -0.000000000 0.003601158 2 8 0.000058291 -0.000000000 -0.003606908 3 1 -0.000004019 0.000000000 0.000005156 4 1 -0.000002203 0.000000000 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606908 RMS 0.001471515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558008 RMS 0.001147382 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 119 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.77D-05 DEPred=-1.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6532D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06347 R2 -0.03412 0.06782 R3 0.10253 -0.04611 0.39637 R4 -0.03562 0.02784 0.04305 0.60380 A1 -0.02002 0.01203 0.06300 0.00846 0.15674 A2 -0.03099 0.04208 -0.08433 0.00952 -0.01379 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04788 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01081 0.01218 0.14663 0.39460 0.60619 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08050298D-02 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.53400 -0.00256 -0.00000 0.00000 0.00000 8.53400 R2 6.93743 -0.00104 0.00003 -0.00004 -0.00001 6.93742 R3 1.83354 -0.00094 -0.00002 -0.00000 -0.00002 1.83353 R4 1.82139 0.00000 0.00000 0.00000 0.00000 1.82140 A1 1.78266 0.00000 0.00000 0.00002 0.00002 1.78269 A2 2.56589 -0.00084 -0.00002 0.00005 0.00003 2.56592 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-8.273388D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.516 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6711 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9703 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.139 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.0145 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00697943 RMS(Int)= 0.00461666 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00461665 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00461665 Iteration 1 RMS(Cart)= 0.00202220 RMS(Int)= 0.00134022 Iteration 2 RMS(Cart)= 0.00058680 RMS(Int)= 0.00147187 Iteration 3 RMS(Cart)= 0.00017038 RMS(Int)= 0.00155324 Iteration 4 RMS(Cart)= 0.00004948 RMS(Int)= 0.00157979 Iteration 5 RMS(Cart)= 0.00001437 RMS(Int)= 0.00158773 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00159005 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00159073 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00159093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.009361 0.000000 -1.040719 2 8 0 -0.078399 0.000000 3.486755 3 1 0 0.360714 -0.000000 2.616603 4 1 0 -1.010962 -0.000000 3.243199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.528000 0.000000 3 H 3.675997 0.974672 0.000000 4 H 4.399450 0.963843 1.508019 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.9066119 1.7232973 1.7171567 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.0578446938 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 off. Nuclear repulsion after empirical dispersion term = 51.0567355217 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004120 -0.000000 -0.011476 Rot= 1.000000 -0.000000 0.000227 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70569795 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051671 -0.000000000 0.003599859 2 8 0.001992036 -0.000000000 -0.007178911 3 1 -0.001952807 0.000000000 0.003661692 4 1 0.000012442 0.000000000 -0.000082640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007178911 RMS 0.002672312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116968 RMS 0.002076497 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 120 out of 501 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 R4 A1 R1 0.06347 R2 -0.03412 0.06782 R3 0.10253 -0.04611 0.39637 R4 -0.03562 0.02784 0.04305 0.60380 A1 -0.02002 0.01203 0.06300 0.00846 0.15674 A2 -0.03099 0.04208 -0.08433 0.00952 -0.01379 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04788 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01074 0.01218 0.14664 0.39390 0.60615 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51044470D-05 EMin= 1.07371865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962987 RMS(Int)= 0.00004994 Iteration 2 RMS(Cart)= 0.00004780 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.55668 -0.00363 0.00000 0.00000 -0.00000 8.55668 R2 6.94663 0.00003 0.00000 0.01706 0.01708 6.96371 R3 1.84186 -0.00412 0.00000 -0.00852 -0.00850 1.83337 R4 1.82140 0.00001 0.00000 0.00001 0.00001 1.82141 A1 1.78269 -0.00015 0.00000 0.00013 0.00013 1.78282 A2 2.57340 0.00004 0.00000 -0.01154 -0.01152 2.56188 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.016339 0.001800 NO RMS Displacement 0.009618 0.001200 NO Predicted change in Energy=-1.750265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.012866 -0.000000 -1.040601 2 8 0 -0.080089 -0.000000 3.486900 3 1 0 0.365268 0.000000 2.624985 4 1 0 -1.010320 0.000000 3.234553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.528000 0.000000 3 H 3.685038 0.970175 0.000000 4 H 4.389972 0.963851 1.504598 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 480.9286435 1.7233998 1.7172461 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 51.0754663485 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 off. Nuclear repulsion after empirical dispersion term = 51.0743587048 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.85D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005447 -0.000000 0.000179 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70571556 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051828 0.000000000 0.003570535 2 8 0.000057586 0.000000000 -0.003576148 3 1 -0.000002841 -0.000000000 0.000004876 4 1 -0.000002917 -0.000000000 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576148 RMS 0.001458983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538233 RMS 0.001138070 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 120 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-05 DEPred=-1.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6869D-02 Trust test= 1.01D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06327 R2 -0.03380 0.06738 R3 0.10275 -0.04593 0.39929 R4 -0.03549 0.02772 0.04341 0.60380 A1 -0.01990 0.01193 0.06347 0.00848 0.15678 A2 -0.03105 0.04204 -0.08517 0.00942 -0.01392 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04812 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01078 0.01218 0.14654 0.39749 0.60633 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07760936D-02 Quartic linear search produced a step of 0.00202. Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.55668 -0.00254 -0.00000 0.00000 0.00000 8.55668 R2 6.96371 -0.00103 0.00003 -0.00001 0.00002 6.96374 R3 1.83337 -0.00093 -0.00002 -0.00000 -0.00002 1.83335 R4 1.82141 0.00000 0.00000 0.00000 0.00000 1.82142 A1 1.78282 0.00000 0.00000 0.00002 0.00002 1.78284 A2 2.56188 -0.00084 -0.00002 0.00001 -0.00001 2.56187 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-9.581956D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.528 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.685 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9702 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1481 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.7847 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00699750 RMS(Int)= 0.00461225 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00461224 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00461224 Iteration 1 RMS(Cart)= 0.00202357 RMS(Int)= 0.00133639 Iteration 2 RMS(Cart)= 0.00058608 RMS(Int)= 0.00146752 Iteration 3 RMS(Cart)= 0.00016985 RMS(Int)= 0.00154841 Iteration 4 RMS(Cart)= 0.00004923 RMS(Int)= 0.00157475 Iteration 5 RMS(Cart)= 0.00001427 RMS(Int)= 0.00158261 Iteration 6 RMS(Cart)= 0.00000414 RMS(Int)= 0.00158490 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00158557 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00158576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.010083 -0.000000 -1.049329 2 8 0 -0.079480 -0.000000 3.490140 3 1 0 0.362753 0.000000 2.621698 4 1 0 -1.011198 0.000000 3.243328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.540000 0.000000 3 H 3.689912 0.974557 0.000000 4 H 4.407850 0.963854 1.508033 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.2366111 1.7141764 1.7080921 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.9447887763 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 off. Nuclear repulsion after empirical dispersion term = 50.9436876711 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004103 0.000000 -0.011477 Rot= 1.000000 0.000000 0.000225 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70561746 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051409 0.000000000 0.003568729 2 8 0.001996840 0.000000000 -0.007127138 3 1 -0.001957661 -0.000000000 0.003640493 4 1 0.000012229 -0.000000000 -0.000082084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007127138 RMS 0.002655410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098016 RMS 0.002064091 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 121 out of 501 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 R4 A1 R1 0.06327 R2 -0.03380 0.06738 R3 0.10275 -0.04593 0.39929 R4 -0.03549 0.02772 0.04341 0.60380 A1 -0.01990 0.01193 0.06347 0.00848 0.15678 A2 -0.03105 0.04204 -0.08517 0.00942 -0.01392 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04812 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01071 0.01218 0.14655 0.39678 0.60628 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48174169D-05 EMin= 1.07083656D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00972442 RMS(Int)= 0.00005103 Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001174 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.00361 0.00000 0.00000 -0.00000 8.57936 R2 6.97292 0.00004 0.00000 0.01719 0.01721 6.99013 R3 1.84165 -0.00410 0.00000 -0.00848 -0.00846 1.83319 R4 1.82142 0.00001 0.00000 0.00002 0.00002 1.82144 A1 1.78284 -0.00015 0.00000 0.00013 0.00013 1.78298 A2 2.56938 0.00005 0.00000 -0.01167 -0.01165 2.55773 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.016515 0.001800 NO RMS Displacement 0.009713 0.001200 NO Predicted change in Energy=-1.735830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.013618 -0.000000 -1.049199 2 8 0 -0.081208 -0.000000 3.490298 3 1 0 0.367350 0.000000 2.630150 4 1 0 -1.010532 0.000000 3.234589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.540000 0.000000 3 H 3.699020 0.970081 0.000000 4 H 4.398258 0.963862 1.504627 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 480.2585243 1.7142797 1.7081824 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.9623945480 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 off. Nuclear repulsion after empirical dispersion term = 50.9612949616 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005495 -0.000000 0.000198 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70563493 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051610 0.000000000 0.003539585 2 8 0.000056905 0.000000000 -0.003545102 3 1 -0.000001684 -0.000000000 0.000004635 4 1 -0.000003611 -0.000000000 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545102 RMS 0.001446327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002518273 RMS 0.001128668 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 121 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-05 DEPred=-1.74D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7320D-02 Trust test= 1.01D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06308 R2 -0.03345 0.06689 R3 0.10303 -0.04574 0.40256 R4 -0.03535 0.02757 0.04383 0.60379 A1 -0.01975 0.01181 0.06401 0.00850 0.15682 A2 -0.03114 0.04199 -0.08609 0.00930 -0.01407 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.01218 0.14644 0.40067 0.60649 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07408680D-02 Quartic linear search produced a step of 0.00218. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.00252 -0.00000 0.00000 0.00000 8.57936 R2 6.99013 -0.00101 0.00004 0.00002 0.00006 6.99020 R3 1.83319 -0.00092 -0.00002 -0.00000 -0.00002 1.83317 R4 1.82144 0.00000 0.00000 0.00000 0.00000 1.82144 A1 1.78298 0.00000 0.00000 0.00002 0.00002 1.78300 A2 2.55773 -0.00084 -0.00003 -0.00003 -0.00005 2.55767 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.064100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.54 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.699 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9701 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.157 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.547 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00701599 RMS(Int)= 0.00460768 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00460767 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00460767 Iteration 1 RMS(Cart)= 0.00202492 RMS(Int)= 0.00133243 Iteration 2 RMS(Cart)= 0.00058532 RMS(Int)= 0.00146303 Iteration 3 RMS(Cart)= 0.00016929 RMS(Int)= 0.00154342 Iteration 4 RMS(Cart)= 0.00004897 RMS(Int)= 0.00156954 Iteration 5 RMS(Cart)= 0.00001417 RMS(Int)= 0.00157732 Iteration 6 RMS(Cart)= 0.00000410 RMS(Int)= 0.00157959 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00158025 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00158044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.010844 -0.000000 -1.057928 2 8 0 -0.080592 -0.000000 3.493537 3 1 0 0.364853 0.000000 2.626868 4 1 0 -1.011424 0.000000 3.243361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.552000 0.000000 3 H 3.703899 0.974442 0.000000 4 H 4.416135 0.963865 1.508045 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 480.5518369 1.7051299 1.6991010 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.8323741786 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 off. Nuclear repulsion after empirical dispersion term = 50.8312810487 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004086 -0.000000 -0.011478 Rot= 1.000000 -0.000000 0.000223 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70553768 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051169 0.000000000 0.003537267 2 8 0.002001587 0.000000000 -0.007074242 3 1 -0.001962444 -0.000000000 0.003618465 4 1 0.000012026 -0.000000000 -0.000081490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007074242 RMS 0.002638140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004078515 RMS 0.002051413 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 122 out of 501 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 R4 A1 R1 0.06308 R2 -0.03345 0.06689 R3 0.10303 -0.04574 0.40256 R4 -0.03535 0.02757 0.04383 0.60379 A1 -0.01975 0.01181 0.06401 0.00850 0.15682 A2 -0.03114 0.04199 -0.08609 0.00930 -0.01407 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01067 0.01218 0.14645 0.39996 0.60644 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.45215738D-05 EMin= 1.06733211D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00983914 RMS(Int)= 0.00005236 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.60203 -0.00358 0.00000 0.00000 -0.00000 8.60203 R2 6.99936 0.00004 0.00000 0.01734 0.01737 7.01672 R3 1.84143 -0.00408 0.00000 -0.00844 -0.00842 1.83301 R4 1.82144 0.00001 0.00000 0.00002 0.00002 1.82146 A1 1.78300 -0.00015 0.00000 0.00013 0.00013 1.78313 A2 2.56522 0.00005 0.00000 -0.01183 -0.01181 2.55341 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.016728 0.001800 NO RMS Displacement 0.009827 0.001200 NO Predicted change in Energy=-1.720923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.014416 -0.000000 -1.057784 2 8 0 -0.082364 -0.000000 3.493709 3 1 0 0.369505 0.000000 2.635404 4 1 0 -1.010732 0.000000 3.234509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.552000 0.000000 3 H 3.713089 0.969986 0.000000 4 H 4.406407 0.963873 1.504654 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 479.5706135 1.7052346 1.6991927 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.8499649935 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 off. Nuclear repulsion after empirical dispersion term = 50.8488733726 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005555 -0.000000 0.000222 Rot= 1.000000 -0.000000 -0.000243 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70555500 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051407 0.000000000 0.003508261 2 8 0.000056265 0.000000000 -0.003513727 3 1 -0.000000608 -0.000000000 0.000004447 4 1 -0.000004250 -0.000000000 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513727 RMS 0.001433528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498106 RMS 0.001119164 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 122 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.73D-05 DEPred=-1.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7875D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06288 R2 -0.03309 0.06636 R3 0.10337 -0.04554 0.40618 R4 -0.03518 0.02741 0.04430 0.60379 A1 -0.01958 0.01168 0.06462 0.00852 0.15687 A2 -0.03123 0.04194 -0.08709 0.00917 -0.01424 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01070 0.01218 0.14633 0.40417 0.60668 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06994326D-02 Quartic linear search produced a step of 0.00237. Iteration 1 RMS(Cart)= 0.00006284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.60203 -0.00250 -0.00000 0.00000 0.00000 8.60203 R2 7.01672 -0.00100 0.00004 0.00006 0.00010 7.01682 R3 1.83301 -0.00091 -0.00002 -0.00000 -0.00002 1.83299 R4 1.82146 0.00000 0.00000 0.00000 0.00000 1.82146 A1 1.78313 0.00000 0.00000 0.00002 0.00002 1.78315 A2 2.55341 -0.00084 -0.00003 -0.00007 -0.00009 2.55332 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.141160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.552 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7131 -DE/DX = -0.001 ! ! R3 R(2,3) 0.97 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1656 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.2999 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00703497 RMS(Int)= 0.00460293 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00460292 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00460292 Iteration 1 RMS(Cart)= 0.00202623 RMS(Int)= 0.00132833 Iteration 2 RMS(Cart)= 0.00058450 RMS(Int)= 0.00145837 Iteration 3 RMS(Cart)= 0.00016871 RMS(Int)= 0.00153825 Iteration 4 RMS(Cart)= 0.00004871 RMS(Int)= 0.00156414 Iteration 5 RMS(Cart)= 0.00001406 RMS(Int)= 0.00157184 Iteration 6 RMS(Cart)= 0.00000406 RMS(Int)= 0.00157407 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00157472 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00157491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.011652 -0.000000 -1.066514 2 8 0 -0.081741 -0.000000 3.496948 3 1 0 0.367025 0.000000 2.632125 4 1 0 -1.011639 0.000000 3.243280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.564000 0.000000 3 H 3.717973 0.974326 0.000000 4 H 4.424285 0.963876 1.508054 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 479.8491277 1.6961574 1.6901830 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.7206002341 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 off. Nuclear repulsion after empirical dispersion term = 50.7195149887 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004070 0.000000 -0.011479 Rot= 1.000000 0.000000 0.000220 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70545863 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050943 0.000000000 0.003505432 2 8 0.002006298 0.000000000 -0.007020061 3 1 -0.001967226 -0.000000000 0.003595488 4 1 0.000011871 -0.000000000 -0.000080860 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020061 RMS 0.002620454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058420 RMS 0.002038432 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 123 out of 501 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 R4 A1 R1 0.06288 R2 -0.03309 0.06636 R3 0.10337 -0.04554 0.40618 R4 -0.03518 0.02741 0.04430 0.60379 A1 -0.01958 0.01168 0.06462 0.00852 0.15687 A2 -0.03123 0.04194 -0.08709 0.00917 -0.01424 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01063 0.01218 0.14634 0.40346 0.60663 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.42147006D-05 EMin= 1.06321036D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00997065 RMS(Int)= 0.00005391 Iteration 2 RMS(Cart)= 0.00005141 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.62471 -0.00355 0.00000 0.00000 -0.00000 8.62471 R2 7.02595 0.00004 0.00000 0.01752 0.01754 7.04349 R3 1.84121 -0.00406 0.00000 -0.00840 -0.00838 1.83283 R4 1.82146 0.00001 0.00000 0.00002 0.00002 1.82148 A1 1.78315 -0.00015 0.00000 0.00013 0.00013 1.78327 A2 2.56090 0.00005 0.00000 -0.01201 -0.01199 2.54892 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.016970 0.001800 NO RMS Displacement 0.009958 0.001200 NO Predicted change in Energy=-1.705438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.015267 -0.000000 -1.066353 2 8 0 -0.083563 -0.000000 3.497136 3 1 0 0.371744 0.000000 2.640756 4 1 0 -1.010921 0.000000 3.234300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.564000 0.000000 3 H 3.727256 0.969892 0.000000 4 H 4.414401 0.963886 1.504678 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 478.8626547 1.6962638 1.6902764 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.7381753796 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 off. Nuclear repulsion after empirical dispersion term = 50.7370916330 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.86D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005626 -0.000000 0.000250 Rot= 1.000000 -0.000000 -0.000243 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70547580 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051213 0.000000000 0.003476545 2 8 0.000055676 0.000000000 -0.003482008 3 1 0.000000346 -0.000000000 0.000004319 4 1 -0.000004809 -0.000000000 0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482008 RMS 0.001420578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002477723 RMS 0.001109552 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 123 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-05 DEPred=-1.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8519D-02 Trust test= 1.01D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06269 R2 -0.03270 0.06579 R3 0.10375 -0.04534 0.41014 R4 -0.03500 0.02723 0.04484 0.60379 A1 -0.01940 0.01153 0.06530 0.00854 0.15693 A2 -0.03133 0.04187 -0.08818 0.00902 -0.01443 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04896 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.01218 0.14620 0.40798 0.60690 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06520910D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00009134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.62471 -0.00248 -0.00000 0.00000 0.00000 8.62471 R2 7.04349 -0.00099 0.00005 0.00009 0.00013 7.04362 R3 1.83283 -0.00089 -0.00002 -0.00000 -0.00002 1.83281 R4 1.82148 0.00000 0.00000 0.00000 0.00000 1.82148 A1 1.78327 0.00000 0.00000 0.00002 0.00002 1.78329 A2 2.54892 -0.00084 -0.00003 -0.00010 -0.00013 2.54878 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.193281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.564 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7273 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9699 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.174 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.0421 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00705450 RMS(Int)= 0.00459799 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00459798 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00459798 Iteration 1 RMS(Cart)= 0.00202751 RMS(Int)= 0.00132406 Iteration 2 RMS(Cart)= 0.00058361 RMS(Int)= 0.00145352 Iteration 3 RMS(Cart)= 0.00016810 RMS(Int)= 0.00153287 Iteration 4 RMS(Cart)= 0.00004842 RMS(Int)= 0.00155853 Iteration 5 RMS(Cart)= 0.00001395 RMS(Int)= 0.00156613 Iteration 6 RMS(Cart)= 0.00000402 RMS(Int)= 0.00156834 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00156898 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00156917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.012512 -0.000000 -1.075085 2 8 0 -0.082932 -0.000000 3.500373 3 1 0 0.369280 0.000000 2.637479 4 1 0 -1.011843 0.000000 3.243070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.576000 0.000000 3 H 3.732144 0.974208 0.000000 4 H 4.432282 0.963889 1.508059 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 479.1263641 1.6872585 1.6813376 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.6094646151 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 off. Nuclear repulsion after empirical dispersion term = 50.6083871637 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004056 0.000000 -0.011481 Rot= 1.000000 0.000000 0.000218 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70538031 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050724 0.000000000 0.003473217 2 8 0.002010984 0.000000000 -0.006964494 3 1 -0.001972055 -0.000000000 0.003571476 4 1 0.000011795 -0.000000000 -0.000080199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964494 RMS 0.002602324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004037703 RMS 0.002025131 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 124 out of 501 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 R4 A1 R1 0.06269 R2 -0.03270 0.06579 R3 0.10375 -0.04534 0.41014 R4 -0.03500 0.02723 0.04484 0.60379 A1 -0.01940 0.01153 0.06530 0.00854 0.15693 A2 -0.03133 0.04187 -0.08818 0.00902 -0.01443 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04896 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01058 0.01218 0.14621 0.40726 0.60685 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38950975D-05 EMin= 1.05849928D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01011511 RMS(Int)= 0.00005563 Iteration 2 RMS(Cart)= 0.00005296 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.64739 -0.00352 0.00000 0.00000 -0.00000 8.64739 R2 7.05273 0.00004 0.00000 0.01771 0.01774 7.07047 R3 1.84099 -0.00404 0.00000 -0.00836 -0.00834 1.83265 R4 1.82149 0.00001 0.00000 0.00002 0.00002 1.82150 A1 1.78329 -0.00015 0.00000 0.00012 0.00012 1.78341 A2 2.55640 0.00005 0.00000 -0.01221 -0.01219 2.54422 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.017235 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-1.689298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.016176 -0.000000 -1.074906 2 8 0 -0.084807 -0.000000 3.500579 3 1 0 0.374071 0.000000 2.646216 4 1 0 -1.011095 0.000000 3.233950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.576000 0.000000 3 H 3.741529 0.969797 0.000000 4 H 4.422229 0.963898 1.504698 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 478.1334776 1.6873667 1.6814328 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.6270217935 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 off. Nuclear repulsion after empirical dispersion term = 50.6259458306 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005706 -0.000000 0.000279 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70539732 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000051020 0.000000000 0.003444451 2 8 0.000055161 0.000000000 -0.003449953 3 1 0.000001152 -0.000000000 0.000004254 4 1 -0.000005293 -0.000000000 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449953 RMS 0.001407483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457135 RMS 0.001099836 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 124 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-05 DEPred=-1.69D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9234D-02 Trust test= 1.01D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06249 R2 -0.03229 0.06519 R3 0.10419 -0.04512 0.41444 R4 -0.03480 0.02704 0.04542 0.60378 A1 -0.01920 0.01136 0.06603 0.00857 0.15699 A2 -0.03144 0.04180 -0.08934 0.00885 -0.01463 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04927 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.01218 0.14606 0.41208 0.60715 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05993170D-02 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00011718 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.64739 -0.00246 -0.00000 0.00000 0.00000 8.64739 R2 7.07047 -0.00098 0.00005 0.00011 0.00016 7.07063 R3 1.83265 -0.00088 -0.00002 -0.00000 -0.00002 1.83263 R4 1.82150 0.00000 0.00000 0.00000 0.00000 1.82151 A1 1.78341 0.00001 0.00000 0.00001 0.00001 1.78343 A2 2.54422 -0.00083 -0.00003 -0.00013 -0.00017 2.54405 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.225898D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.576 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7415 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9698 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.182 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.7729 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00707462 RMS(Int)= 0.00459282 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00459281 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00459281 Iteration 1 RMS(Cart)= 0.00202874 RMS(Int)= 0.00131961 Iteration 2 RMS(Cart)= 0.00058266 RMS(Int)= 0.00144848 Iteration 3 RMS(Cart)= 0.00016745 RMS(Int)= 0.00152726 Iteration 4 RMS(Cart)= 0.00004813 RMS(Int)= 0.00155268 Iteration 5 RMS(Cart)= 0.00001383 RMS(Int)= 0.00156020 Iteration 6 RMS(Cart)= 0.00000398 RMS(Int)= 0.00156238 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00156301 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00156319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.013427 -0.000000 -1.083640 2 8 0 -0.084167 -0.000000 3.503815 3 1 0 0.371621 0.000000 2.642938 4 1 0 -1.012034 0.000000 3.242725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.588000 0.000000 3 H 3.746418 0.974089 0.000000 4 H 4.440118 0.963901 1.508060 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 478.3824446 1.6784324 1.6725641 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.4989633074 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 off. Nuclear repulsion after empirical dispersion term = 50.4978935602 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004044 0.000000 -0.011484 Rot= 1.000000 0.000000 0.000216 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70530274 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050502 0.000000000 0.003440642 2 8 0.002015633 0.000000000 -0.006907506 3 1 -0.001976965 -0.000000000 0.003546373 4 1 0.000011834 -0.000000000 -0.000079509 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907506 RMS 0.002583741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016357 RMS 0.002011510 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 125 out of 501 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 R4 A1 R1 0.06249 R2 -0.03229 0.06519 R3 0.10419 -0.04512 0.41444 R4 -0.03480 0.02704 0.04542 0.60378 A1 -0.01920 0.01136 0.06603 0.00857 0.15699 A2 -0.03144 0.04180 -0.08934 0.00885 -0.01463 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04927 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01053 0.01218 0.14607 0.41135 0.60710 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.35615546D-05 EMin= 1.05324448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01026847 RMS(Int)= 0.00005748 Iteration 2 RMS(Cart)= 0.00005463 RMS(Int)= 0.00001353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001353 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67006 -0.00349 0.00000 0.00000 -0.00000 8.67006 R2 7.07970 0.00005 0.00000 0.01792 0.01794 7.09765 R3 1.84076 -0.00402 0.00000 -0.00832 -0.00829 1.83247 R4 1.82151 0.00001 0.00000 0.00002 0.00002 1.82153 A1 1.78343 -0.00015 0.00000 0.00012 0.00012 1.78355 A2 2.55171 0.00005 0.00000 -0.01242 -0.01240 2.53931 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.017515 0.001800 NO RMS Displacement 0.010254 0.001200 NO Predicted change in Energy=-1.672450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.017142 -0.000000 -1.083443 2 8 0 -0.086099 -0.000000 3.504038 3 1 0 0.376489 0.000000 2.651787 4 1 0 -1.011254 0.000000 3.233456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.588000 0.000000 3 H 3.755914 0.969701 0.000000 4 H 4.429885 0.963912 1.504716 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 477.3829090 1.6785426 1.6726613 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.5164987419 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 off. Nuclear repulsion after empirical dispersion term = 50.5154304721 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005790 0.000000 0.000310 Rot= 1.000000 0.000000 -0.000244 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70531957 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050820 0.000000000 0.003412023 2 8 0.000054680 0.000000000 -0.003417613 3 1 0.000001778 -0.000000000 0.000004252 4 1 -0.000005638 -0.000000000 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417613 RMS 0.001394262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436372 RMS 0.001090030 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 125 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-05 DEPred=-1.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 7.0000D-02 Trust test= 1.01D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06229 R2 -0.03187 0.06455 R3 0.10466 -0.04489 0.41905 R4 -0.03458 0.02683 0.04605 0.60378 A1 -0.01899 0.01119 0.06681 0.00860 0.15705 A2 -0.03155 0.04171 -0.09057 0.00868 -0.01485 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04960 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.01218 0.14591 0.41645 0.60745 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05417875D-02 Quartic linear search produced a step of 0.00304. Iteration 1 RMS(Cart)= 0.00013948 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.67006 -0.00244 -0.00000 0.00000 0.00000 8.67006 R2 7.09765 -0.00097 0.00005 0.00014 0.00019 7.09784 R3 1.83247 -0.00087 -0.00003 -0.00000 -0.00003 1.83244 R4 1.82153 0.00000 0.00000 0.00000 0.00000 1.82153 A1 1.78355 0.00001 0.00000 0.00001 0.00001 1.78356 A2 2.53931 -0.00083 -0.00004 -0.00016 -0.00020 2.53912 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.247458D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.588 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.7559 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9697 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1897 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.4918 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00709532 RMS(Int)= 0.00458744 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00458743 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00458743 Iteration 1 RMS(Cart)= 0.00202993 RMS(Int)= 0.00131498 Iteration 2 RMS(Cart)= 0.00058164 RMS(Int)= 0.00144322 Iteration 3 RMS(Cart)= 0.00016676 RMS(Int)= 0.00152143 Iteration 4 RMS(Cart)= 0.00004782 RMS(Int)= 0.00154660 Iteration 5 RMS(Cart)= 0.00001371 RMS(Int)= 0.00155403 Iteration 6 RMS(Cart)= 0.00000393 RMS(Int)= 0.00155618 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00155679 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00155697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.014400 -0.000000 -1.092179 2 8 0 -0.085448 -0.000000 3.507272 3 1 0 0.374051 0.000000 2.648507 4 1 0 -1.012210 0.000000 3.242238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.600000 0.000000 3 H 3.760801 0.973969 0.000000 4 H 4.447786 0.963915 1.508057 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 477.6173343 1.6696784 1.6638618 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.3890909027 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 off. Nuclear repulsion after empirical dispersion term = 50.3880287698 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004035 0.000000 -0.011488 Rot= 1.000000 0.000000 0.000214 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70522591 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050271 0.000000000 0.003407758 2 8 0.002020268 0.000000000 -0.006849127 3 1 -0.001981973 -0.000000000 0.003520168 4 1 0.000011976 -0.000000000 -0.000078799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849127 RMS 0.002564721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994405 RMS 0.001997580 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 126 out of 501 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 R4 A1 R1 0.06229 R2 -0.03187 0.06455 R3 0.10466 -0.04489 0.41905 R4 -0.03458 0.02683 0.04605 0.60378 A1 -0.01899 0.01119 0.06681 0.00860 0.15705 A2 -0.03155 0.04171 -0.09057 0.00868 -0.01485 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04960 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01048 0.01218 0.14592 0.41571 0.60739 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.32134404D-05 EMin= 1.04751187D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01042630 RMS(Int)= 0.00005942 Iteration 2 RMS(Cart)= 0.00005638 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00346 0.00000 0.00000 -0.00000 8.69274 R2 7.10688 0.00005 0.00000 0.01813 0.01816 7.12505 R3 1.84054 -0.00399 0.00000 -0.00827 -0.00825 1.83229 R4 1.82154 0.00001 0.00000 0.00002 0.00002 1.82156 A1 1.78356 -0.00014 0.00000 0.00011 0.00011 1.78368 A2 2.54681 0.00005 0.00000 -0.01264 -0.01261 2.53420 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.017802 0.001800 NO RMS Displacement 0.010412 0.001200 NO Predicted change in Energy=-1.654869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.018167 0.000000 -1.091964 2 8 0 -0.087440 0.000000 3.507514 3 1 0 0.378996 -0.000000 2.657471 4 1 0 -1.011396 -0.000000 3.232818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.600000 0.000000 3 H 3.770412 0.969606 0.000000 4 H 4.437369 0.963926 1.504731 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 476.6118397 1.6697905 1.6639609 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.4065994041 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 off. Nuclear repulsion after empirical dispersion term = 50.4055387371 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.87D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005877 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000244 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70524257 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050605 -0.000000000 0.003379331 2 8 0.000054282 -0.000000000 -0.003385050 3 1 0.000002208 0.000000000 0.000004319 4 1 -0.000005886 0.000000000 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385050 RMS 0.001380942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415479 RMS 0.001080153 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 126 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.67D-05 DEPred=-1.65D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0796D-02 Trust test= 1.01D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06208 R2 -0.03143 0.06389 R3 0.10517 -0.04466 0.42393 R4 -0.03436 0.02661 0.04672 0.60378 A1 -0.01877 0.01101 0.06764 0.00863 0.15712 A2 -0.03166 0.04162 -0.09186 0.00849 -0.01508 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04994 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01218 0.14576 0.42106 0.60778 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.04803349D-02 Quartic linear search produced a step of 0.00327. Iteration 1 RMS(Cart)= 0.00015765 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00242 -0.00000 0.00000 0.00000 8.69274 R2 7.12505 -0.00096 0.00006 0.00016 0.00021 7.12526 R3 1.83229 -0.00085 -0.00003 -0.00000 -0.00003 1.83226 R4 1.82156 0.00001 0.00000 0.00000 0.00000 1.82156 A1 1.78368 0.00001 0.00000 0.00001 0.00001 1.78369 A2 2.53420 -0.00083 -0.00004 -0.00018 -0.00022 2.53398 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.262005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.6 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.7704 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9696 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1971 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.1989 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00711660 RMS(Int)= 0.00458182 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00458181 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00458181 Iteration 1 RMS(Cart)= 0.00203105 RMS(Int)= 0.00131016 Iteration 2 RMS(Cart)= 0.00058055 RMS(Int)= 0.00143776 Iteration 3 RMS(Cart)= 0.00016604 RMS(Int)= 0.00151538 Iteration 4 RMS(Cart)= 0.00004750 RMS(Int)= 0.00154029 Iteration 5 RMS(Cart)= 0.00001359 RMS(Int)= 0.00154762 Iteration 6 RMS(Cart)= 0.00000389 RMS(Int)= 0.00154973 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00155034 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00155051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.015429 0.000000 -1.100703 2 8 0 -0.086775 0.000000 3.510744 3 1 0 0.376568 -0.000000 2.654186 4 1 0 -1.012371 -0.000000 3.241611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.612000 0.000000 3 H 3.775295 0.973848 0.000000 4 H 4.455288 0.963929 1.508051 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 476.8319413 1.6609956 1.6552298 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.2798402077 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 off. Nuclear repulsion after empirical dispersion term = 50.2787855995 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004029 0.000000 -0.011493 Rot= 1.000000 0.000000 0.000212 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70514983 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050018 -0.000000000 0.003374641 2 8 0.002024865 -0.000000000 -0.006789448 3 1 -0.001987095 0.000000000 0.003492881 4 1 0.000012249 0.000000000 -0.000078073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789448 RMS 0.002545296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003971891 RMS 0.001983369 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 127 out of 501 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 R4 A1 R1 0.06208 R2 -0.03143 0.06389 R3 0.10517 -0.04466 0.42393 R4 -0.03436 0.02661 0.04672 0.60378 A1 -0.01877 0.01101 0.06764 0.00863 0.15712 A2 -0.03166 0.04162 -0.09186 0.00849 -0.01508 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04994 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01041 0.01218 0.14577 0.42032 0.60771 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.28506074D-05 EMin= 1.04138335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01058419 RMS(Int)= 0.00006140 Iteration 2 RMS(Cart)= 0.00005815 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001461 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.71542 -0.00343 0.00000 0.00000 -0.00000 8.71542 R2 7.13427 0.00005 0.00000 0.01835 0.01838 7.15266 R3 1.84031 -0.00397 0.00000 -0.00822 -0.00820 1.83211 R4 1.82156 0.00001 0.00000 0.00002 0.00002 1.82159 A1 1.78369 -0.00014 0.00000 0.00011 0.00011 1.78380 A2 2.54172 0.00006 0.00000 -0.01285 -0.01283 2.52889 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.018089 0.001800 NO RMS Displacement 0.010569 0.001200 NO Predicted change in Energy=-1.636556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.019249 0.000000 -1.100471 2 8 0 -0.088827 0.000000 3.511004 3 1 0 0.381589 -0.000000 2.663267 4 1 0 -1.011520 -0.000000 3.232039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.612000 0.000000 3 H 3.785022 0.969510 0.000000 4 H 4.444688 0.963941 1.504744 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 475.8220440 1.6611094 1.6553306 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.2973154175 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 off. Nuclear repulsion after empirical dispersion term = 50.2962622628 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005964 0.000000 0.000369 Rot= 1.000000 0.000000 -0.000244 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70516631 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050364 -0.000000000 0.003346470 2 8 0.000053959 -0.000000000 -0.003352364 3 1 0.000002421 0.000000000 0.000004459 4 1 -0.000006017 0.000000000 0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352364 RMS 0.001367562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394517 RMS 0.001070236 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 127 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-05 DEPred=-1.64D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1601D-02 Trust test= 1.01D+00 RLast= 2.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06187 R2 -0.03097 0.06321 R3 0.10569 -0.04441 0.42904 R4 -0.03412 0.02638 0.04741 0.60377 A1 -0.01854 0.01082 0.06849 0.00866 0.15719 A2 -0.03177 0.04152 -0.09319 0.00829 -0.01531 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05028 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01042 0.01218 0.14561 0.42587 0.60815 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.04159655D-02 Quartic linear search produced a step of 0.00349. Iteration 1 RMS(Cart)= 0.00017112 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.71542 -0.00239 -0.00000 0.00000 0.00000 8.71542 R2 7.15266 -0.00095 0.00006 0.00017 0.00023 7.15289 R3 1.83211 -0.00084 -0.00003 -0.00000 -0.00003 1.83208 R4 1.82159 0.00001 0.00000 0.00000 0.00000 1.82159 A1 1.78380 0.00001 0.00000 0.00001 0.00001 1.78381 A2 2.52889 -0.00083 -0.00004 -0.00019 -0.00024 2.52865 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.277365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.612 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.785 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9695 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2042 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.8947 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00713839 RMS(Int)= 0.00457599 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00457598 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00457598 Iteration 1 RMS(Cart)= 0.00203211 RMS(Int)= 0.00130517 Iteration 2 RMS(Cart)= 0.00057938 RMS(Int)= 0.00143210 Iteration 3 RMS(Cart)= 0.00016529 RMS(Int)= 0.00150910 Iteration 4 RMS(Cart)= 0.00004716 RMS(Int)= 0.00153375 Iteration 5 RMS(Cart)= 0.00001346 RMS(Int)= 0.00154098 Iteration 6 RMS(Cart)= 0.00000384 RMS(Int)= 0.00154306 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00154366 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00154383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.016513 0.000000 -1.109214 2 8 0 -0.088148 0.000000 3.514231 3 1 0 0.379167 -0.000000 2.659972 4 1 0 -1.012513 -0.000000 3.240849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.624000 0.000000 3 H 3.789898 0.973726 0.000000 4 H 4.462630 0.963944 1.508043 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 476.0281186 1.6523829 1.6466671 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.1712026614 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 off. Nuclear repulsion after empirical dispersion term = 50.1701554881 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004026 -0.000000 -0.011499 Rot= 1.000000 -0.000000 0.000211 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70507451 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049736 -0.000000000 0.003341393 2 8 0.002029410 -0.000000000 -0.006728629 3 1 -0.001992338 0.000000000 0.003464576 4 1 0.000012664 0.000000000 -0.000077340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728629 RMS 0.002525523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003948888 RMS 0.001968921 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 128 out of 501 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 R4 A1 R1 0.06187 R2 -0.03097 0.06321 R3 0.10569 -0.04441 0.42904 R4 -0.03412 0.02638 0.04741 0.60377 A1 -0.01854 0.01082 0.06849 0.00866 0.15719 A2 -0.03177 0.04152 -0.09319 0.00829 -0.01531 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05028 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01035 0.01218 0.14562 0.42512 0.60808 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.24734783D-05 EMin= 1.03495825D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01073750 RMS(Int)= 0.00006336 Iteration 2 RMS(Cart)= 0.00005991 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73809 -0.00339 0.00000 0.00000 -0.00000 8.73809 R2 7.16187 0.00005 0.00000 0.01857 0.01860 7.18047 R3 1.84007 -0.00395 0.00000 -0.00817 -0.00815 1.83193 R4 1.82159 0.00001 0.00000 0.00002 0.00002 1.82162 A1 1.78381 -0.00014 0.00000 0.00011 0.00011 1.78392 A2 2.53643 0.00006 0.00000 -0.01306 -0.01303 2.52339 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.018367 0.001800 NO RMS Displacement 0.010721 0.001200 NO Predicted change in Energy=-1.617541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.020383 -0.000000 -1.108966 2 8 0 -0.090259 -0.000000 3.514506 3 1 0 0.384259 0.000000 2.669168 4 1 0 -1.011623 0.000000 3.231130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.624000 0.000000 3 H 3.799741 0.969414 0.000000 4 H 4.451852 0.963957 1.504755 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 475.0161828 1.6524981 1.6467693 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.1886371777 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 off. Nuclear repulsion after empirical dispersion term = 50.1875914444 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006048 -0.000000 0.000396 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70509080 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000050087 0.000000000 0.003313559 2 8 0.000053717 0.000000000 -0.003319676 3 1 0.000002393 -0.000000000 0.000004681 4 1 -0.000006022 -0.000000000 0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319676 RMS 0.001354172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373559 RMS 0.001060311 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 128 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2391D-02 Trust test= 1.01D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06165 R2 -0.03050 0.06251 R3 0.10622 -0.04417 0.43433 R4 -0.03389 0.02615 0.04812 0.60377 A1 -0.01830 0.01063 0.06937 0.00869 0.15726 A2 -0.03188 0.04140 -0.09455 0.00809 -0.01555 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05063 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01035 0.01218 0.14545 0.43083 0.60856 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.03498603D-02 Quartic linear search produced a step of 0.00370. Iteration 1 RMS(Cart)= 0.00017935 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73809 -0.00237 -0.00000 0.00000 0.00000 8.73809 R2 7.18047 -0.00093 0.00007 0.00018 0.00024 7.18071 R3 1.83193 -0.00083 -0.00003 -0.00000 -0.00003 1.83190 R4 1.82162 0.00001 0.00000 0.00000 0.00000 1.82162 A1 1.78392 0.00001 0.00000 0.00001 0.00001 1.78393 A2 2.52339 -0.00082 -0.00005 -0.00020 -0.00025 2.52315 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.296584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.624 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.7997 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9694 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2111 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.5798 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00716064 RMS(Int)= 0.00456996 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00456995 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00456995 Iteration 1 RMS(Cart)= 0.00203310 RMS(Int)= 0.00130002 Iteration 2 RMS(Cart)= 0.00057814 RMS(Int)= 0.00142626 Iteration 3 RMS(Cart)= 0.00016450 RMS(Int)= 0.00150263 Iteration 4 RMS(Cart)= 0.00004682 RMS(Int)= 0.00152700 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00153414 Iteration 6 RMS(Cart)= 0.00000379 RMS(Int)= 0.00153618 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00153676 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00153693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.017647 -0.000000 -1.117713 2 8 0 -0.089564 -0.000000 3.517729 3 1 0 0.381841 0.000000 2.665860 4 1 0 -1.012637 0.000000 3.239961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.636000 0.000000 3 H 3.804605 0.973603 0.000000 4 H 4.469824 0.963960 1.508032 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 475.2086034 1.6438393 1.6381725 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.0631683558 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 off. Nuclear repulsion after empirical dispersion term = 50.0621285273 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004027 0.000000 -0.011506 Rot= 1.000000 0.000000 0.000209 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70499994 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049414 0.000000000 0.003308134 2 8 0.002033890 0.000000000 -0.006666885 3 1 -0.001997708 -0.000000000 0.003435356 4 1 0.000013231 -0.000000000 -0.000076605 ------------------------------------------------------------------- Cartesian Forces: Max 0.006666885 RMS 0.002505474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003925496 RMS 0.001954293 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 129 out of 501 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 R4 A1 R1 0.06165 R2 -0.03050 0.06251 R3 0.10622 -0.04417 0.43433 R4 -0.03389 0.02615 0.04812 0.60377 A1 -0.01830 0.01063 0.06937 0.00869 0.15726 A2 -0.03188 0.04140 -0.09455 0.00809 -0.01555 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05063 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01028 0.01218 0.14546 0.43007 0.60849 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.20830787D-05 EMin= 1.02835338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01088160 RMS(Int)= 0.00006524 Iteration 2 RMS(Cart)= 0.00006159 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001563 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76077 -0.00336 0.00000 0.00000 -0.00000 8.76077 R2 7.18966 0.00005 0.00000 0.01878 0.01881 7.20847 R3 1.83984 -0.00393 0.00000 -0.00812 -0.00810 1.83175 R4 1.82162 0.00001 0.00000 0.00003 0.00003 1.82165 A1 1.78393 -0.00014 0.00000 0.00011 0.00011 1.78404 A2 2.53097 0.00006 0.00000 -0.01326 -0.01323 2.51774 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002745 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.018628 0.001800 NO RMS Displacement 0.010865 0.001200 NO Predicted change in Energy=-1.597882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.021564 0.000000 -1.117450 2 8 0 -0.091732 0.000000 3.518018 3 1 0 0.386995 -0.000000 2.675166 4 1 0 -1.011705 -0.000000 3.230104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.636000 0.000000 3 H 3.814559 0.969319 0.000000 4 H 4.458880 0.963974 1.504765 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 474.1977302 1.6439554 1.6382758 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 50.0805540094 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 off. Nuclear repulsion after empirical dispersion term = 50.0795156062 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006126 0.000000 0.000419 Rot= 1.000000 0.000000 -0.000244 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70501604 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049766 -0.000000000 0.003280727 2 8 0.000053562 -0.000000000 -0.003287123 3 1 0.000002102 0.000000000 0.000004992 4 1 -0.000005898 0.000000000 0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287123 RMS 0.001340826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352690 RMS 0.001050420 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 129 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-05 DEPred=-1.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3142D-02 Trust test= 1.01D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06141 R2 -0.03003 0.06181 R3 0.10675 -0.04391 0.43972 R4 -0.03365 0.02592 0.04884 0.60377 A1 -0.01807 0.01044 0.07025 0.00872 0.15733 A2 -0.03198 0.04128 -0.09593 0.00789 -0.01579 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05097 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01028 0.01218 0.14530 0.43587 0.60902 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.02833475D-02 Quartic linear search produced a step of 0.00388. Iteration 1 RMS(Cart)= 0.00018198 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76077 -0.00235 -0.00000 0.00000 0.00000 8.76077 R2 7.20847 -0.00092 0.00007 0.00018 0.00025 7.20872 R3 1.83175 -0.00082 -0.00003 -0.00000 -0.00003 1.83172 R4 1.82165 0.00001 0.00000 0.00000 0.00000 1.82165 A1 1.78404 0.00001 0.00000 0.00001 0.00001 1.78405 A2 2.51774 -0.00082 -0.00005 -0.00020 -0.00025 2.51749 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.320577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.636 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.8146 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9693 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2179 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.2556 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00718325 RMS(Int)= 0.00456374 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00456373 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00456373 Iteration 1 RMS(Cart)= 0.00203399 RMS(Int)= 0.00129473 Iteration 2 RMS(Cart)= 0.00057683 RMS(Int)= 0.00142026 Iteration 3 RMS(Cart)= 0.00016369 RMS(Int)= 0.00149598 Iteration 4 RMS(Cart)= 0.00004646 RMS(Int)= 0.00152007 Iteration 5 RMS(Cart)= 0.00001319 RMS(Int)= 0.00152710 Iteration 6 RMS(Cart)= 0.00000374 RMS(Int)= 0.00152912 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00152969 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00152985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.018826 0.000000 -1.126203 2 8 0 -0.091018 0.000000 3.521236 3 1 0 0.384578 -0.000000 2.671842 4 1 0 -1.012740 0.000000 3.238963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.648000 0.000000 3 H 3.819408 0.973480 0.000000 4 H 4.476889 0.963976 1.508020 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 474.3769317 1.6353633 1.6297450 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.9557262467 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 off. Nuclear repulsion after empirical dispersion term = 49.9546936722 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004031 -0.000000 -0.011514 Rot= 1.000000 -0.000000 0.000207 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70492612 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049042 -0.000000000 0.003274999 2 8 0.002038287 -0.000000000 -0.006604481 3 1 -0.002003203 0.000000000 0.003405361 4 1 0.000013959 0.000000000 -0.000075879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604481 RMS 0.002485241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901838 RMS 0.001939553 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 130 out of 501 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 R4 A1 R1 0.06141 R2 -0.03003 0.06181 R3 0.10675 -0.04391 0.43972 R4 -0.03365 0.02592 0.04884 0.60377 A1 -0.01807 0.01044 0.07025 0.00872 0.15733 A2 -0.03198 0.04128 -0.09593 0.00789 -0.01579 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05097 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01022 0.01218 0.14531 0.43510 0.60893 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16810709D-05 EMin= 1.02170049D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01101205 RMS(Int)= 0.00006698 Iteration 2 RMS(Cart)= 0.00006314 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001607 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78345 -0.00333 0.00000 0.00000 -0.00000 8.78345 R2 7.21763 0.00005 0.00000 0.01898 0.01901 7.23664 R3 1.83961 -0.00390 0.00000 -0.00807 -0.00804 1.83157 R4 1.82165 0.00001 0.00000 0.00003 0.00003 1.82168 A1 1.78405 -0.00014 0.00000 0.00011 0.00011 1.78416 A2 2.52535 0.00006 0.00000 -0.01343 -0.01340 2.51194 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002741 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.018864 0.001800 NO RMS Displacement 0.010995 0.001200 NO Predicted change in Energy=-1.577672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.022784 -0.000000 -1.125929 2 8 0 -0.093241 -0.000000 3.521537 3 1 0 0.389783 0.000000 2.681249 4 1 0 -1.011766 0.000000 3.228980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.648000 0.000000 3 H 3.829466 0.969224 0.000000 4 H 4.465794 0.963990 1.504775 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 473.3708471 1.6354800 1.6298489 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.9730544388 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 off. Nuclear repulsion after empirical dispersion term = 49.9720232738 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.88D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006195 -0.000000 0.000439 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70494202 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049393 0.000000000 0.003248111 2 8 0.000053498 0.000000000 -0.003254849 3 1 0.000001540 -0.000000000 0.000005401 4 1 -0.000005644 -0.000000000 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254849 RMS 0.001327580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331993 RMS 0.001040603 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 130 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-05 DEPred=-1.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3831D-02 Trust test= 1.01D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06117 R2 -0.02955 0.06111 R3 0.10725 -0.04364 0.44515 R4 -0.03342 0.02569 0.04954 0.60376 A1 -0.01785 0.01026 0.07112 0.00875 0.15739 A2 -0.03206 0.04115 -0.09729 0.00769 -0.01603 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05131 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01022 0.01218 0.14515 0.44092 0.60951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.02178327D-02 Quartic linear search produced a step of 0.00403. Iteration 1 RMS(Cart)= 0.00017892 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78345 -0.00233 -0.00000 0.00000 0.00000 8.78345 R2 7.23664 -0.00091 0.00008 0.00017 0.00025 7.23689 R3 1.83157 -0.00081 -0.00003 -0.00000 -0.00003 1.83154 R4 1.82168 0.00000 0.00000 0.00000 0.00000 1.82168 A1 1.78416 0.00001 0.00000 0.00001 0.00001 1.78416 A2 2.51194 -0.00082 -0.00005 -0.00019 -0.00024 2.51170 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.347432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.648 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8295 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9692 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2246 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.9236 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00720612 RMS(Int)= 0.00455736 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00455735 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00455735 Iteration 1 RMS(Cart)= 0.00203480 RMS(Int)= 0.00128932 Iteration 2 RMS(Cart)= 0.00057545 RMS(Int)= 0.00141412 Iteration 3 RMS(Cart)= 0.00016284 RMS(Int)= 0.00148918 Iteration 4 RMS(Cart)= 0.00004609 RMS(Int)= 0.00151299 Iteration 5 RMS(Cart)= 0.00001305 RMS(Int)= 0.00151992 Iteration 6 RMS(Cart)= 0.00000369 RMS(Int)= 0.00152190 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00152246 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00152262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.020042 0.000000 -1.134687 2 8 0 -0.092506 0.000000 3.524750 3 1 0 0.387364 -0.000000 2.677903 4 1 0 -1.012823 -0.000000 3.237871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.660000 0.000000 3 H 3.834296 0.973357 0.000000 4 H 4.483846 0.963993 1.508007 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 473.5372972 1.6269539 1.6213832 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.8488645245 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 off. Nuclear repulsion after empirical dispersion term = 49.8478391124 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004039 0.000000 -0.011523 Rot= 1.000000 0.000000 0.000206 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70485304 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048617 -0.000000000 0.003242122 2 8 0.002042583 -0.000000000 -0.006541712 3 1 -0.002008809 0.000000000 0.003374758 4 1 0.000014843 0.000000000 -0.000075167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006541712 RMS 0.002464921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003878043 RMS 0.001924775 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 131 out of 501 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 R4 A1 R1 0.06117 R2 -0.02955 0.06111 R3 0.10725 -0.04364 0.44515 R4 -0.03342 0.02569 0.04954 0.60376 A1 -0.01785 0.01026 0.07112 0.00875 0.15739 A2 -0.03206 0.04115 -0.09729 0.00769 -0.01603 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05131 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01015 0.01218 0.14516 0.44014 0.60942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12697313D-05 EMin= 1.01513952D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01112496 RMS(Int)= 0.00006851 Iteration 2 RMS(Cart)= 0.00006451 RMS(Int)= 0.00001644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001644 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.00330 0.00000 0.00000 -0.00000 8.80612 R2 7.24577 0.00005 0.00000 0.01915 0.01919 7.26495 R3 1.83938 -0.00388 0.00000 -0.00801 -0.00799 1.83139 R4 1.82168 0.00001 0.00000 0.00003 0.00003 1.82171 A1 1.78416 -0.00014 0.00000 0.00011 0.00011 1.78427 A2 2.51960 0.00006 0.00000 -0.01358 -0.01356 2.50604 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.019068 0.001800 NO RMS Displacement 0.011107 0.001200 NO Predicted change in Energy=-1.557030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.024034 0.000000 -1.134404 2 8 0 -0.094777 0.000000 3.525059 3 1 0 0.392607 -0.000000 2.687401 4 1 0 -1.011803 -0.000000 3.227781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.660000 0.000000 3 H 3.844448 0.969131 0.000000 4 H 4.472621 0.964008 1.504785 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 472.5401840 1.6270704 1.6214873 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.8661266277 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 off. Nuclear repulsion after empirical dispersion term = 49.8651026078 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006253 0.000000 0.000453 Rot= 1.000000 0.000000 -0.000243 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70486873 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048966 -0.000000000 0.003215842 2 8 0.000053519 -0.000000000 -0.003222982 3 1 0.000000717 0.000000000 0.000005902 4 1 -0.000005270 0.000000000 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222982 RMS 0.001314489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311547 RMS 0.001030898 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 131 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.57D-05 DEPred=-1.56D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4437D-02 Trust test= 1.01D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06092 R2 -0.02907 0.06042 R3 0.10771 -0.04337 0.45052 R4 -0.03319 0.02547 0.05023 0.60376 A1 -0.01764 0.01008 0.07196 0.00878 0.15746 A2 -0.03213 0.04102 -0.09861 0.00749 -0.01626 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05163 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01218 0.14501 0.44591 0.61004 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01546850D-02 Quartic linear search produced a step of 0.00415. Iteration 1 RMS(Cart)= 0.00017049 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.00231 -0.00000 0.00000 0.00000 8.80612 R2 7.26495 -0.00090 0.00008 0.00016 0.00024 7.26520 R3 1.83139 -0.00079 -0.00003 -0.00000 -0.00003 1.83136 R4 1.82171 0.00000 0.00000 0.00000 0.00000 1.82171 A1 1.78427 0.00001 0.00000 0.00001 0.00001 1.78428 A2 2.50604 -0.00081 -0.00006 -0.00018 -0.00023 2.50581 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.369435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.66 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8444 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9691 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2312 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.5857 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00722912 RMS(Int)= 0.00455086 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00455085 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00455085 Iteration 1 RMS(Cart)= 0.00203550 RMS(Int)= 0.00128382 Iteration 2 RMS(Cart)= 0.00057402 RMS(Int)= 0.00140788 Iteration 3 RMS(Cart)= 0.00016197 RMS(Int)= 0.00148228 Iteration 4 RMS(Cart)= 0.00004571 RMS(Int)= 0.00150580 Iteration 5 RMS(Cart)= 0.00001290 RMS(Int)= 0.00151263 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00151457 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00151512 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00151528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.021286 0.000000 -1.143168 2 8 0 -0.094020 0.000000 3.528266 3 1 0 0.390183 -0.000000 2.684031 4 1 0 -1.012884 -0.000000 3.236709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.672000 0.000000 3 H 3.849254 0.973235 0.000000 4 H 4.490722 0.964010 1.507996 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 472.6943284 1.6186096 1.6130860 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.7425710522 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 off. Nuclear repulsion after empirical dispersion term = 49.7415527103 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004050 -0.000000 -0.011533 Rot= 1.000000 -0.000000 0.000204 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70478069 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048136 -0.000000000 0.003209630 2 8 0.002046752 -0.000000000 -0.006478882 3 1 -0.002014489 0.000000000 0.003343728 4 1 0.000015873 0.000000000 -0.000074476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478882 RMS 0.002444614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003854234 RMS 0.001910031 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 132 out of 501 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 R4 A1 R1 0.06092 R2 -0.02907 0.06042 R3 0.10771 -0.04337 0.45052 R4 -0.03319 0.02547 0.05023 0.60376 A1 -0.01764 0.01008 0.07196 0.00878 0.15746 A2 -0.03213 0.04102 -0.09861 0.00749 -0.01626 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05163 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01009 0.01218 0.14502 0.44512 0.60994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.08518780D-05 EMin= 1.00880747D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01121747 RMS(Int)= 0.00006980 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00001672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001672 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.82880 -0.00326 0.00000 0.00000 -0.00000 8.82880 R2 7.27404 0.00005 0.00000 0.01931 0.01934 7.29338 R3 1.83915 -0.00385 0.00000 -0.00796 -0.00793 1.83122 R4 1.82172 0.00001 0.00000 0.00003 0.00003 1.82174 A1 1.78428 -0.00014 0.00000 0.00011 0.00011 1.78439 A2 2.51375 0.00006 0.00000 -0.01371 -0.01368 2.50008 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.019235 0.001800 NO RMS Displacement 0.011199 0.001200 NO Predicted change in Energy=-1.536101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.025304 -0.000000 -1.142879 2 8 0 -0.096335 -0.000000 3.528580 3 1 0 0.395451 0.000000 2.693606 4 1 0 -1.011819 0.000000 3.226531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.672000 0.000000 3 H 3.859489 0.969038 0.000000 4 H 4.479392 0.964025 1.504797 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 471.7105988 1.6187255 1.6131896 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.7597589231 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 off. Nuclear repulsion after empirical dispersion term = 49.7587419547 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006298 -0.000000 0.000461 Rot= 1.000000 -0.000000 -0.000242 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70479616 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000048485 0.000000000 0.003184035 2 8 0.000053608 0.000000000 -0.003191624 3 1 -0.000000325 -0.000000000 0.000006479 4 1 -0.000004797 -0.000000000 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191624 RMS 0.001301596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291416 RMS 0.001021337 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 132 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-05 DEPred=-1.54D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4943D-02 Trust test= 1.01D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06065 R2 -0.02859 0.05974 R3 0.10813 -0.04308 0.45576 R4 -0.03298 0.02526 0.05089 0.60376 A1 -0.01744 0.00992 0.07277 0.00881 0.15752 A2 -0.03219 0.04087 -0.09989 0.00731 -0.01648 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05193 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01010 0.01218 0.14488 0.45077 0.61059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00950954D-02 Quartic linear search produced a step of 0.00424. Iteration 1 RMS(Cart)= 0.00015754 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.82880 -0.00229 -0.00000 0.00000 0.00000 8.82880 R2 7.29338 -0.00089 0.00008 0.00014 0.00023 7.29360 R3 1.83122 -0.00078 -0.00003 -0.00000 -0.00003 1.83118 R4 1.82174 0.00000 0.00000 0.00000 0.00000 1.82175 A1 1.78439 0.00000 0.00000 0.00001 0.00001 1.78440 A2 2.50008 -0.00081 -0.00006 -0.00016 -0.00021 2.49986 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.381259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.672 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8595 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.969 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2378 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.2439 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00725212 RMS(Int)= 0.00454427 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00454426 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00454426 Iteration 1 RMS(Cart)= 0.00203610 RMS(Int)= 0.00127826 Iteration 2 RMS(Cart)= 0.00057253 RMS(Int)= 0.00140158 Iteration 3 RMS(Cart)= 0.00016109 RMS(Int)= 0.00147530 Iteration 4 RMS(Cart)= 0.00004533 RMS(Int)= 0.00149854 Iteration 5 RMS(Cart)= 0.00001276 RMS(Int)= 0.00150527 Iteration 6 RMS(Cart)= 0.00000359 RMS(Int)= 0.00150717 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00150771 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00150786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.022549 -0.000000 -1.151650 2 8 0 -0.095554 -0.000000 3.531781 3 1 0 0.393020 0.000000 2.690208 4 1 0 -1.012923 0.000000 3.235500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.684000 0.000000 3 H 3.864268 0.973113 0.000000 4 H 4.497547 0.964028 1.507985 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 471.8527910 1.6103291 1.6048521 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.6368339555 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 off. Nuclear repulsion after empirical dispersion term = 49.6358225902 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004063 0.000000 -0.011544 Rot= 1.000000 0.000000 0.000202 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70470905 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047603 0.000000000 0.003177633 2 8 0.002050761 0.000000000 -0.006416275 3 1 -0.002020179 -0.000000000 0.003312447 4 1 0.000017021 -0.000000000 -0.000073805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006416275 RMS 0.002424407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830513 RMS 0.001895381 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 133 out of 501 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 R4 A1 R1 0.06065 R2 -0.02859 0.05974 R3 0.10813 -0.04308 0.45576 R4 -0.03298 0.02526 0.05089 0.60376 A1 -0.01744 0.00992 0.07277 0.00881 0.15752 A2 -0.03219 0.04087 -0.09989 0.00731 -0.01648 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05193 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.01003 0.01218 0.14489 0.44997 0.61049 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04306359D-05 EMin= 1.00282446D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01128811 RMS(Int)= 0.00007081 Iteration 2 RMS(Cart)= 0.00006657 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.85148 -0.00323 0.00000 0.00000 -0.00000 8.85148 R2 7.30241 0.00005 0.00000 0.01944 0.01947 7.32188 R3 1.83892 -0.00383 0.00000 -0.00790 -0.00787 1.83104 R4 1.82175 0.00001 0.00000 0.00003 0.00003 1.82178 A1 1.78440 -0.00014 0.00000 0.00011 0.00011 1.78450 A2 2.50785 0.00006 0.00000 -0.01380 -0.01377 2.49408 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002726 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.019362 0.001800 NO RMS Displacement 0.011270 0.001200 NO Predicted change in Energy=-1.515043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.026585 0.000000 -1.151359 2 8 0 -0.097905 0.000000 3.532098 3 1 0 0.398296 -0.000000 2.699846 4 1 0 -1.011812 -0.000000 3.225254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.684000 0.000000 3 H 3.874571 0.968947 0.000000 4 H 4.486136 0.964043 1.504812 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 470.8868105 1.6104437 1.6049548 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.6539403738 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 off. Nuclear repulsion after empirical dispersion term = 49.6529303621 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.89D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006330 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000240 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70472431 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047960 -0.000000000 0.003152776 2 8 0.000053737 -0.000000000 -0.003160836 3 1 -0.000001515 0.000000000 0.000007096 4 1 -0.000004262 0.000000000 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160836 RMS 0.001288932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002271643 RMS 0.001011943 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 133 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-05 DEPred=-1.52D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5339D-02 Trust test= 1.01D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06037 R2 -0.02811 0.05908 R3 0.10849 -0.04279 0.46082 R4 -0.03278 0.02507 0.05151 0.60375 A1 -0.01725 0.00977 0.07353 0.00883 0.15758 A2 -0.03222 0.04072 -0.10111 0.00713 -0.01669 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05221 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01218 0.14476 0.45544 0.61117 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00399281D-02 Quartic linear search produced a step of 0.00429. Iteration 1 RMS(Cart)= 0.00014137 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.85148 -0.00227 -0.00000 0.00000 0.00000 8.85148 R2 7.32188 -0.00087 0.00008 0.00012 0.00021 7.32209 R3 1.83104 -0.00077 -0.00003 -0.00000 -0.00003 1.83101 R4 1.82178 0.00000 0.00000 0.00000 0.00000 1.82178 A1 1.78450 0.00000 0.00000 0.00001 0.00001 1.78451 A2 2.49408 -0.00081 -0.00006 -0.00013 -0.00019 2.49389 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.374313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.684 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8746 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9689 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2446 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.9003 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00727501 RMS(Int)= 0.00453763 Iteration 2 RMS(Cart)= 0.00001577 RMS(Int)= 0.00453762 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00453762 Iteration 1 RMS(Cart)= 0.00203659 RMS(Int)= 0.00127267 Iteration 2 RMS(Cart)= 0.00057100 RMS(Int)= 0.00139525 Iteration 3 RMS(Cart)= 0.00016019 RMS(Int)= 0.00146830 Iteration 4 RMS(Cart)= 0.00004495 RMS(Int)= 0.00149125 Iteration 5 RMS(Cart)= 0.00001261 RMS(Int)= 0.00149787 Iteration 6 RMS(Cart)= 0.00000354 RMS(Int)= 0.00149975 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00150027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.023822 0.000000 -1.160136 2 8 0 -0.097100 0.000000 3.535291 3 1 0 0.395856 -0.000000 2.696417 4 1 0 -1.012942 -0.000000 3.234266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.696000 0.000000 3 H 3.879321 0.972993 0.000000 4 H 4.504346 0.964045 1.507977 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.0172433 1.6021114 1.5966805 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.5316455431 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 off. Nuclear repulsion after empirical dispersion term = 49.5306410600 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004079 0.000000 -0.011554 Rot= 1.000000 0.000000 0.000201 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70463811 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047026 -0.000000000 0.003146209 2 8 0.002054515 -0.000000000 -0.006354042 3 1 -0.002025735 0.000000000 0.003280984 4 1 0.000018246 0.000000000 -0.000073151 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354042 RMS 0.002404334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003806862 RMS 0.001880841 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 134 out of 501 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 R4 A1 R1 0.06037 R2 -0.02811 0.05908 R3 0.10849 -0.04279 0.46082 R4 -0.03278 0.02507 0.05151 0.60375 A1 -0.01725 0.00977 0.07353 0.00883 0.15758 A2 -0.03222 0.04072 -0.10111 0.00713 -0.01669 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05221 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00997 0.01218 0.14477 0.45464 0.61105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.00075554D-05 EMin= 9.97279067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01133684 RMS(Int)= 0.00007155 Iteration 2 RMS(Cart)= 0.00006723 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001699 Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.87415 -0.00320 0.00000 0.00000 0.00000 8.87415 R2 7.33085 0.00005 0.00000 0.01954 0.01957 7.35043 R3 1.83869 -0.00381 0.00000 -0.00784 -0.00782 1.83088 R4 1.82178 0.00001 0.00000 0.00003 0.00003 1.82181 A1 1.78452 -0.00014 0.00000 0.00011 0.00011 1.78462 A2 2.50192 0.00006 0.00000 -0.01386 -0.01383 2.48809 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.019450 0.001800 NO RMS Displacement 0.011318 0.001200 NO Predicted change in Energy=-1.493739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.027867 0.000000 -1.159846 2 8 0 -0.099482 0.000000 3.535607 3 1 0 0.401126 -0.000000 2.706103 4 1 0 -1.011785 -0.000000 3.223974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.696000 0.000000 3 H 3.889679 0.968858 0.000000 4 H 4.492881 0.964061 1.504828 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 470.0730665 1.6022241 1.5967815 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.5486608668 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 off. Nuclear repulsion after empirical dispersion term = 49.5476577161 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006348 0.000000 0.000462 Rot= 1.000000 -0.000000 -0.000238 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70465316 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000047401 -0.000000000 0.003122120 2 8 0.000053917 -0.000000000 -0.003130722 3 1 -0.000002807 0.000000000 0.000007791 4 1 -0.000003710 0.000000000 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130722 RMS 0.001276528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002252270 RMS 0.001002739 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 134 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-05 DEPred=-1.49D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5625D-02 Trust test= 1.01D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06008 R2 -0.02765 0.05845 R3 0.10879 -0.04248 0.46565 R4 -0.03260 0.02489 0.05208 0.60375 A1 -0.01708 0.00964 0.07424 0.00886 0.15764 A2 -0.03223 0.04056 -0.10225 0.00697 -0.01688 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05247 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00999 0.01218 0.14465 0.45990 0.61176 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.98942617D-03 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.00012003 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.87415 -0.00225 0.00000 0.00000 0.00000 8.87415 R2 7.35043 -0.00086 0.00008 0.00010 0.00018 7.35061 R3 1.83088 -0.00076 -0.00003 -0.00000 -0.00003 1.83084 R4 1.82181 0.00000 0.00000 0.00000 0.00000 1.82181 A1 1.78462 0.00000 0.00000 0.00001 0.00001 1.78464 A2 2.48809 -0.00080 -0.00006 -0.00010 -0.00016 2.48792 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.357382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.696 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8897 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9689 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2515 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.5569 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00729767 RMS(Int)= 0.00453098 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00453096 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00453096 Iteration 1 RMS(Cart)= 0.00203698 RMS(Int)= 0.00126709 Iteration 2 RMS(Cart)= 0.00056945 RMS(Int)= 0.00138892 Iteration 3 RMS(Cart)= 0.00015929 RMS(Int)= 0.00146130 Iteration 4 RMS(Cart)= 0.00004456 RMS(Int)= 0.00148397 Iteration 5 RMS(Cart)= 0.00001247 RMS(Int)= 0.00149049 Iteration 6 RMS(Cart)= 0.00000349 RMS(Int)= 0.00149233 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00149285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.025094 0.000000 -1.168631 2 8 0 -0.098649 0.000000 3.538794 3 1 0 0.398677 -0.000000 2.702640 4 1 0 -1.012940 -0.000000 3.233034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.708000 0.000000 3 H 3.894396 0.972876 0.000000 4 H 4.511153 0.964063 1.507972 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 470.1921085 1.5939548 1.5885695 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.4269866951 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 off. Nuclear repulsion after empirical dispersion term = 49.4259889991 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004097 -0.000000 -0.011565 Rot= 1.000000 -0.000000 0.000200 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70456785 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046421 -0.000000000 0.003115405 2 8 0.002058131 -0.000000000 -0.006292717 3 1 -0.002031306 0.000000000 0.003249846 4 1 0.000019596 0.000000000 -0.000072534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292717 RMS 0.002384594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003783666 RMS 0.001866571 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 135 out of 501 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 R4 A1 R1 0.06008 R2 -0.02765 0.05845 R3 0.10879 -0.04248 0.46565 R4 -0.03260 0.02489 0.05208 0.60375 A1 -0.01708 0.00964 0.07424 0.00886 0.15764 A2 -0.03223 0.04056 -0.10225 0.00697 -0.01688 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05247 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00992 0.01218 0.14466 0.45909 0.61163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.95931541D-05 EMin= 9.92192417D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01136905 RMS(Int)= 0.00007207 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001701 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.89683 -0.00317 0.00000 0.00000 0.00000 8.89683 R2 7.35934 0.00005 0.00000 0.01962 0.01966 7.37900 R3 1.83847 -0.00378 0.00000 -0.00779 -0.00776 1.83071 R4 1.82181 0.00000 0.00000 0.00003 0.00003 1.82184 A1 1.78464 -0.00014 0.00000 0.00011 0.00011 1.78475 A2 2.49599 0.00006 0.00000 -0.01390 -0.01387 2.48212 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.019508 0.001800 NO RMS Displacement 0.011350 0.001200 NO Predicted change in Energy=-1.473096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.029142 -0.000000 -1.168344 2 8 0 -0.101057 -0.000000 3.539107 3 1 0 0.403929 0.000000 2.712364 4 1 0 -1.011738 0.000000 3.222711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.708000 0.000000 3 H 3.904797 0.968770 0.000000 4 H 4.499651 0.964078 1.504848 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 469.2730252 1.5940653 1.5886688 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.4439132912 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 off. Nuclear repulsion after empirical dispersion term = 49.4429169051 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006356 -0.000000 0.000457 Rot= 1.000000 -0.000000 -0.000236 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70458269 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046825 0.000000000 0.003092085 2 8 0.000054009 0.000000000 -0.003101087 3 1 -0.000003931 -0.000000000 0.000008329 4 1 -0.000003252 -0.000000000 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101087 RMS 0.001264349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233237 RMS 0.000993698 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 135 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-05 DEPred=-1.47D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5825D-02 Trust test= 1.01D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05979 R2 -0.02719 0.05784 R3 0.10904 -0.04216 0.47025 R4 -0.03243 0.02473 0.05262 0.60375 A1 -0.01693 0.00951 0.07490 0.00888 0.15769 A2 -0.03223 0.04040 -0.10332 0.00682 -0.01706 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05271 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.01218 0.14455 0.46413 0.61236 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.94358791D-03 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.00010282 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.89683 -0.00223 0.00000 0.00000 0.00000 8.89683 R2 7.37900 -0.00085 0.00008 0.00008 0.00016 7.37916 R3 1.83071 -0.00075 -0.00003 -0.00000 -0.00003 1.83068 R4 1.82184 0.00000 0.00000 0.00000 0.00000 1.82185 A1 1.78475 0.00000 0.00000 0.00001 0.00001 1.78476 A2 2.48212 -0.00080 -0.00006 -0.00008 -0.00014 2.48198 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.309901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.708 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9048 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9688 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2585 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.2152 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00732002 RMS(Int)= 0.00452433 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00452431 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00452431 Iteration 1 RMS(Cart)= 0.00203726 RMS(Int)= 0.00126153 Iteration 2 RMS(Cart)= 0.00056786 RMS(Int)= 0.00138262 Iteration 3 RMS(Cart)= 0.00015838 RMS(Int)= 0.00145433 Iteration 4 RMS(Cart)= 0.00004418 RMS(Int)= 0.00147673 Iteration 5 RMS(Cart)= 0.00001233 RMS(Int)= 0.00148315 Iteration 6 RMS(Cart)= 0.00000344 RMS(Int)= 0.00148495 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00148546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.026361 0.000000 -1.177134 2 8 0 -0.100199 -0.000000 3.542288 3 1 0 0.401472 -0.000000 2.708869 4 1 0 -1.012919 0.000000 3.231815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.720000 0.000000 3 H 3.909484 0.972759 0.000000 4 H 4.517979 0.964080 1.507970 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 469.3799236 1.5858587 1.5805187 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.3228577596 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 off. Nuclear repulsion after empirical dispersion term = 49.3218667551 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004113 0.000000 -0.011576 Rot= 1.000000 0.000000 0.000198 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70449826 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045803 0.000000000 0.003085222 2 8 0.002061377 0.000000000 -0.006231938 3 1 -0.002036393 -0.000000000 0.003218619 4 1 0.000020819 -0.000000000 -0.000071903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006231938 RMS 0.002365006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003760423 RMS 0.001852392 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 136 out of 501 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 R4 A1 R1 0.05979 R2 -0.02719 0.05784 R3 0.10904 -0.04216 0.47025 R4 -0.03243 0.02473 0.05262 0.60375 A1 -0.01693 0.00951 0.07490 0.00888 0.15769 A2 -0.03223 0.04040 -0.10332 0.00682 -0.01706 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05271 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00988 0.01218 0.14455 0.46331 0.61222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91796934D-05 EMin= 9.87579587D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01138371 RMS(Int)= 0.00007235 Iteration 2 RMS(Cart)= 0.00006795 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001695 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00314 0.00000 0.00000 0.00000 8.91951 R2 7.38785 0.00005 0.00000 0.01968 0.01972 7.40757 R3 1.83825 -0.00376 0.00000 -0.00773 -0.00770 1.83055 R4 1.82185 0.00000 0.00000 0.00003 0.00003 1.82188 A1 1.78476 -0.00014 0.00000 0.00011 0.00011 1.78487 A2 2.49009 0.00007 0.00000 -0.01391 -0.01388 2.47621 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.019535 0.001800 NO RMS Displacement 0.011365 0.001200 NO Predicted change in Energy=-1.452526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.030405 0.000000 -1.176852 2 8 0 -0.102626 0.000000 3.542595 3 1 0 0.406696 -0.000000 2.718618 4 1 0 -1.011672 -0.000000 3.221478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.720000 0.000000 3 H 3.919916 0.968684 0.000000 4 H 4.506461 0.964095 1.504871 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 468.4883712 1.5859667 1.5806158 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.3396902334 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 off. Nuclear repulsion after empirical dispersion term = 49.3387005156 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006353 0.000000 0.000447 Rot= 1.000000 0.000000 -0.000233 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70451289 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000046250 -0.000000000 0.003062645 2 8 0.000053963 -0.000000000 -0.003071922 3 1 -0.000004908 0.000000000 0.000008739 4 1 -0.000002805 0.000000000 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071922 RMS 0.001252386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214548 RMS 0.000984824 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 136 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5935D-02 Trust test= 1.01D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05950 R2 -0.02675 0.05725 R3 0.10923 -0.04184 0.47464 R4 -0.03228 0.02458 0.05311 0.60375 A1 -0.01680 0.00941 0.07551 0.00891 0.15773 A2 -0.03221 0.04023 -0.10432 0.00667 -0.01722 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05293 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00990 0.01218 0.14445 0.46815 0.61297 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.90164595D-03 Quartic linear search produced a step of 0.00426. Iteration 1 RMS(Cart)= 0.00008868 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00221 0.00000 0.00000 0.00000 8.91951 R2 7.40757 -0.00084 0.00008 0.00006 0.00014 7.40771 R3 1.83055 -0.00074 -0.00003 -0.00000 -0.00003 1.83051 R4 1.82188 0.00000 0.00000 0.00000 0.00000 1.82188 A1 1.78487 0.00000 0.00000 0.00001 0.00001 1.78489 A2 2.47621 -0.00079 -0.00006 -0.00006 -0.00012 2.47609 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.255419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.72 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9199 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9687 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2658 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.8764 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00734202 RMS(Int)= 0.00451771 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00451769 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00451769 Iteration 1 RMS(Cart)= 0.00203744 RMS(Int)= 0.00125602 Iteration 2 RMS(Cart)= 0.00056626 RMS(Int)= 0.00137636 Iteration 3 RMS(Cart)= 0.00015748 RMS(Int)= 0.00144742 Iteration 4 RMS(Cart)= 0.00004380 RMS(Int)= 0.00146954 Iteration 5 RMS(Cart)= 0.00001218 RMS(Int)= 0.00147587 Iteration 6 RMS(Cart)= 0.00000339 RMS(Int)= 0.00147764 Iteration 7 RMS(Cart)= 0.00000094 RMS(Int)= 0.00147813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.027617 0.000000 -1.185648 2 8 0 -0.101745 0.000000 3.545771 3 1 0 0.404234 -0.000000 2.715094 4 1 0 -1.012879 -0.000000 3.230622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.732000 0.000000 3 H 3.924575 0.972645 0.000000 4 H 4.524840 0.964097 1.507971 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 468.5827447 1.5778221 1.5725271 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.2192508610 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 off. Nuclear repulsion after empirical dispersion term = 49.2182664520 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004126 0.000000 -0.011584 Rot= 1.000000 0.000000 0.000196 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70442933 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045191 -0.000000000 0.003055632 2 8 0.002064285 -0.000000000 -0.006171904 3 1 -0.002041027 0.000000000 0.003187537 4 1 0.000021932 0.000000000 -0.000071265 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171904 RMS 0.002345640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737272 RMS 0.001838360 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 137 out of 501 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 R4 A1 R1 0.05950 R2 -0.02675 0.05725 R3 0.10923 -0.04184 0.47464 R4 -0.03228 0.02458 0.05311 0.60375 A1 -0.01680 0.00941 0.07551 0.00891 0.15773 A2 -0.03221 0.04023 -0.10432 0.00667 -0.01722 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05293 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00983 0.01218 0.14446 0.46733 0.61282 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87730599D-05 EMin= 9.83362512D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01138820 RMS(Int)= 0.00007250 Iteration 2 RMS(Cart)= 0.00006809 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.94218 -0.00311 0.00000 0.00000 0.00000 8.94218 R2 7.41637 0.00005 0.00000 0.01973 0.01976 7.43613 R3 1.83803 -0.00374 0.00000 -0.00767 -0.00765 1.83039 R4 1.82188 0.00000 0.00000 0.00003 0.00003 1.82191 A1 1.78489 -0.00014 0.00000 0.00012 0.00012 1.78500 A2 2.48424 0.00007 0.00000 -0.01391 -0.01388 2.47036 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.019543 0.001800 NO RMS Displacement 0.011369 0.001200 NO Predicted change in Energy=-1.432311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.031655 0.000000 -1.185373 2 8 0 -0.104188 0.000000 3.546071 3 1 0 0.409424 -0.000000 2.724860 4 1 0 -1.011587 -0.000000 3.220280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.732000 0.000000 3 H 3.935032 0.968599 0.000000 4 H 4.513319 0.964112 1.504896 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.7202752 1.5779274 1.5726219 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.2359885031 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 off. Nuclear repulsion after empirical dispersion term = 49.2350053569 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006344 -0.000000 0.000435 Rot= 1.000000 -0.000000 -0.000231 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70444375 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045694 -0.000000000 0.003033752 2 8 0.000053791 -0.000000000 -0.003043172 3 1 -0.000005557 0.000000000 0.000008983 4 1 -0.000002540 0.000000000 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043172 RMS 0.001240620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196152 RMS 0.000976095 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 137 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-05 DEPred=-1.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5992D-02 Trust test= 1.01D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05920 R2 -0.02631 0.05669 R3 0.10939 -0.04150 0.47888 R4 -0.03214 0.02444 0.05358 0.60375 A1 -0.01667 0.00930 0.07610 0.00893 0.15778 A2 -0.03217 0.04006 -0.10528 0.00654 -0.01738 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05313 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00986 0.01218 0.14437 0.47202 0.61360 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.86241934D-03 Quartic linear search produced a step of 0.00423. Iteration 1 RMS(Cart)= 0.00007856 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.94218 -0.00220 0.00000 0.00000 0.00000 8.94218 R2 7.43613 -0.00083 0.00008 0.00005 0.00013 7.43626 R3 1.83039 -0.00073 -0.00003 -0.00000 -0.00003 1.83035 R4 1.82191 0.00000 0.00000 0.00000 0.00000 1.82191 A1 1.78500 0.00000 0.00000 0.00001 0.00001 1.78502 A2 2.47036 -0.00079 -0.00006 -0.00005 -0.00011 2.47025 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.200698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.732 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.935 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9686 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2732 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.5409 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00736364 RMS(Int)= 0.00451112 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00451111 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00451111 Iteration 1 RMS(Cart)= 0.00203753 RMS(Int)= 0.00125054 Iteration 2 RMS(Cart)= 0.00056464 RMS(Int)= 0.00137016 Iteration 3 RMS(Cart)= 0.00015657 RMS(Int)= 0.00144058 Iteration 4 RMS(Cart)= 0.00004342 RMS(Int)= 0.00146242 Iteration 5 RMS(Cart)= 0.00001204 RMS(Int)= 0.00146865 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00147039 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00147087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.028862 0.000000 -1.194174 2 8 0 -0.103285 0.000000 3.549242 3 1 0 0.406959 -0.000000 2.721311 4 1 0 -1.012820 -0.000000 3.229459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.744000 0.000000 3 H 3.939665 0.972532 0.000000 4 H 4.531744 0.964114 1.507975 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.8013406 1.5698445 1.5645940 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.1161617493 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 off. Nuclear repulsion after empirical dispersion term = 49.1151838400 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004136 0.000000 -0.011592 Rot= 1.000000 0.000000 0.000195 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70436104 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000044602 -0.000000000 0.003026577 2 8 0.002066789 -0.000000000 -0.006112538 3 1 -0.002045097 0.000000000 0.003156576 4 1 0.000022910 0.000000000 -0.000070614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112538 RMS 0.002326457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714117 RMS 0.001824436 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 138 out of 501 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 R4 A1 R1 0.05920 R2 -0.02631 0.05669 R3 0.10939 -0.04150 0.47888 R4 -0.03214 0.02444 0.05358 0.60375 A1 -0.01667 0.00930 0.07610 0.00893 0.15778 A2 -0.03217 0.04006 -0.10528 0.00654 -0.01738 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05313 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00979 0.01218 0.14438 0.47119 0.61344 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.83740254D-05 EMin= 9.79425930D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01138880 RMS(Int)= 0.00007260 Iteration 2 RMS(Cart)= 0.00006818 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.96486 -0.00308 0.00000 0.00000 0.00000 8.96486 R2 7.44489 0.00005 0.00000 0.01977 0.01980 7.46469 R3 1.83782 -0.00371 0.00000 -0.00762 -0.00759 1.83023 R4 1.82191 0.00000 0.00000 0.00003 0.00003 1.82194 A1 1.78502 -0.00014 0.00000 0.00012 0.00012 1.78514 A2 2.47843 0.00007 0.00000 -0.01391 -0.01387 2.46456 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.019544 0.001800 NO RMS Displacement 0.011370 0.001200 NO Predicted change in Energy=-1.412478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.032891 0.000000 -1.193906 2 8 0 -0.105743 0.000000 3.549534 3 1 0 0.412112 -0.000000 2.731092 4 1 0 -1.011485 -0.000000 3.219117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.744000 0.000000 3 H 3.950144 0.968515 0.000000 4 H 4.520223 0.964128 1.504924 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 466.9683978 1.5699471 1.5646866 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.1328052101 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 off. Nuclear repulsion after empirical dispersion term = 49.1318285394 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.90D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006333 -0.000000 0.000422 Rot= 1.000000 -0.000000 -0.000228 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70437526 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000045173 -0.000000000 0.003005331 2 8 0.000053434 -0.000000000 -0.003014714 3 1 -0.000005800 0.000000000 0.000009011 4 1 -0.000002460 0.000000000 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014714 RMS 0.001229008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177994 RMS 0.000967487 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 138 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.6027D-02 Trust test= 1.01D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05891 R2 -0.02588 0.05613 R3 0.10954 -0.04117 0.48306 R4 -0.03200 0.02431 0.05404 0.60375 A1 -0.01655 0.00921 0.07667 0.00895 0.15782 A2 -0.03214 0.03989 -0.10621 0.00641 -0.01753 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05332 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01218 0.14429 0.47580 0.61426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.82421540D-03 Quartic linear search produced a step of 0.00421. Iteration 1 RMS(Cart)= 0.00007420 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.96486 -0.00218 0.00000 0.00000 0.00000 8.96486 R2 7.46469 -0.00082 0.00008 0.00004 0.00013 7.46482 R3 1.83023 -0.00072 -0.00003 -0.00000 -0.00003 1.83020 R4 1.82194 0.00000 0.00000 0.00000 0.00000 1.82194 A1 1.78514 0.00000 0.00000 0.00001 0.00001 1.78515 A2 2.46456 -0.00079 -0.00006 -0.00004 -0.00010 2.46446 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.159859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.744 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9501 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9685 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2807 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.2088 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00738489 RMS(Int)= 0.00450457 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00450456 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00450456 Iteration 1 RMS(Cart)= 0.00203752 RMS(Int)= 0.00124512 Iteration 2 RMS(Cart)= 0.00056301 RMS(Int)= 0.00136401 Iteration 3 RMS(Cart)= 0.00015567 RMS(Int)= 0.00143379 Iteration 4 RMS(Cart)= 0.00004305 RMS(Int)= 0.00145537 Iteration 5 RMS(Cart)= 0.00001190 RMS(Int)= 0.00146150 Iteration 6 RMS(Cart)= 0.00000329 RMS(Int)= 0.00146321 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00146368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.030095 0.000000 -1.202710 2 8 0 -0.104818 -0.000000 3.552702 3 1 0 0.409649 -0.000000 2.727521 4 1 0 -1.012743 0.000000 3.228326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.756000 0.000000 3 H 3.954755 0.972421 0.000000 4 H 4.538687 0.964130 1.507981 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 467.0352454 1.5619253 1.5567191 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.0135883620 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 off. Nuclear repulsion after empirical dispersion term = 49.0126168570 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004143 -0.000000 -0.011598 Rot= 1.000000 -0.000000 0.000193 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70429339 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000044053 0.000000000 0.002997979 2 8 0.002068860 0.000000000 -0.006053710 3 1 -0.002048503 -0.000000000 0.003125672 4 1 0.000023697 -0.000000000 -0.000069941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053710 RMS 0.002307398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690842 RMS 0.001810570 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 139 out of 501 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 R4 A1 R1 0.05891 R2 -0.02588 0.05613 R3 0.10954 -0.04117 0.48306 R4 -0.03200 0.02431 0.05404 0.60375 A1 -0.01655 0.00921 0.07667 0.00895 0.15782 A2 -0.03214 0.03989 -0.10621 0.00641 -0.01753 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05332 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00976 0.01218 0.14430 0.47497 0.61409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79823807D-05 EMin= 9.75604416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01139219 RMS(Int)= 0.00007273 Iteration 2 RMS(Cart)= 0.00006831 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.98754 -0.00305 0.00000 0.00000 0.00000 8.98754 R2 7.47340 0.00005 0.00000 0.01981 0.01985 7.49325 R3 1.83761 -0.00369 0.00000 -0.00756 -0.00754 1.83007 R4 1.82194 0.00000 0.00000 0.00003 0.00003 1.82197 A1 1.78515 -0.00013 0.00000 0.00012 0.00012 1.78527 A2 2.47268 0.00007 0.00000 -0.01390 -0.01387 2.45880 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.019549 0.001800 NO RMS Displacement 0.011373 0.001200 NO Predicted change in Energy=-1.393006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.034116 -0.000000 -1.202449 2 8 0 -0.107293 -0.000000 3.552988 3 1 0 0.414767 0.000000 2.737319 4 1 0 -1.011364 0.000000 3.217981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.756000 0.000000 3 H 3.965257 0.968433 0.000000 4 H 4.527164 0.964144 1.504954 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 466.2312071 1.5620252 1.5568094 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 49.0301392643 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 off. Nuclear repulsion after empirical dispersion term = 49.0291689737 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006323 -0.000000 0.000410 Rot= 1.000000 -0.000000 -0.000226 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70430741 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000044701 0.000000000 0.002977296 2 8 0.000052873 0.000000000 -0.002986452 3 1 -0.000005582 -0.000000000 0.000008812 4 1 -0.000002591 -0.000000000 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986452 RMS 0.001217515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160020 RMS 0.000958972 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 139 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-05 DEPred=-1.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6078D-02 Trust test= 1.01D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05863 R2 -0.02546 0.05557 R3 0.10971 -0.04083 0.48732 R4 -0.03186 0.02417 0.05450 0.60375 A1 -0.01642 0.00911 0.07726 0.00897 0.15786 A2 -0.03210 0.03971 -0.10715 0.00628 -0.01768 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05350 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00979 0.01218 0.14420 0.47960 0.61498 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.78501573D-03 Quartic linear search produced a step of 0.00420. Iteration 1 RMS(Cart)= 0.00007663 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.98754 -0.00216 0.00000 0.00000 0.00000 8.98754 R2 7.49325 -0.00081 0.00008 0.00005 0.00013 7.49338 R3 1.83007 -0.00071 -0.00003 -0.00000 -0.00003 1.83004 R4 1.82197 0.00000 0.00000 0.00000 0.00000 1.82197 A1 1.78527 0.00000 0.00000 0.00001 0.00001 1.78528 A2 2.45880 -0.00079 -0.00006 -0.00005 -0.00010 2.45870 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.139037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.756 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9653 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9684 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2884 -DE/DX = 0.0 ! ! A2 A(1,3,2) 140.8791 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00740583 RMS(Int)= 0.00449805 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00449803 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00449803 Iteration 1 RMS(Cart)= 0.00203742 RMS(Int)= 0.00123972 Iteration 2 RMS(Cart)= 0.00056136 RMS(Int)= 0.00135790 Iteration 3 RMS(Cart)= 0.00015476 RMS(Int)= 0.00142705 Iteration 4 RMS(Cart)= 0.00004267 RMS(Int)= 0.00144836 Iteration 5 RMS(Cart)= 0.00001177 RMS(Int)= 0.00145440 Iteration 6 RMS(Cart)= 0.00000324 RMS(Int)= 0.00145608 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00145654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.031320 -0.000000 -1.211256 2 8 0 -0.106350 -0.000000 3.556153 3 1 0 0.412311 0.000000 2.733730 4 1 0 -1.012648 0.000000 3.227212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.768000 0.000000 3 H 3.969852 0.972311 0.000000 4 H 4.545658 0.964146 1.507989 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 466.2828049 1.5540642 1.5489019 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.9115301524 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 off. Nuclear repulsion after empirical dispersion term = 48.9105649572 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004146 -0.000000 -0.011602 Rot= 1.000000 -0.000000 0.000191 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70422636 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043556 0.000000000 0.002969748 2 8 0.002070470 0.000000000 -0.005995233 3 1 -0.002051180 -0.000000000 0.003094722 4 1 0.000024266 -0.000000000 -0.000069237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995233 RMS 0.002288394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003667321 RMS 0.001796702 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 140 out of 501 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 R4 A1 R1 0.05863 R2 -0.02546 0.05557 R3 0.10971 -0.04083 0.48732 R4 -0.03186 0.02417 0.05450 0.60375 A1 -0.01642 0.00911 0.07726 0.00897 0.15786 A2 -0.03210 0.03971 -0.10715 0.00628 -0.01768 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05350 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00972 0.01218 0.14421 0.47877 0.61479 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75971445D-05 EMin= 9.71699095D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01140508 RMS(Int)= 0.00007299 Iteration 2 RMS(Cart)= 0.00006854 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01021 -0.00302 0.00000 0.00000 0.00000 9.01021 R2 7.50193 0.00005 0.00000 0.01987 0.01990 7.52184 R3 1.83740 -0.00367 0.00000 -0.00751 -0.00748 1.82992 R4 1.82197 0.00000 0.00000 0.00003 0.00003 1.82200 A1 1.78528 -0.00013 0.00000 0.00012 0.00012 1.78541 A2 2.46696 0.00007 0.00000 -0.01391 -0.01388 2.45307 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.019571 0.001800 NO RMS Displacement 0.011386 0.001200 NO Predicted change in Energy=-1.373837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.035338 -0.000000 -1.211001 2 8 0 -0.108843 -0.000000 3.556432 3 1 0 0.417398 0.000000 2.743552 4 1 0 -1.011224 0.000000 3.216855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.768000 0.000000 3 H 3.980384 0.968351 0.000000 4 H 4.534122 0.964160 1.504985 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.5061101 1.5541617 1.5489901 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.9279908495 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 off. Nuclear repulsion after empirical dispersion term = 48.9270268447 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006319 -0.000000 0.000399 Rot= 1.000000 -0.000000 -0.000223 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70424020 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000044286 0.000000000 0.002949552 2 8 0.000052105 0.000000000 -0.002958296 3 1 -0.000004877 -0.000000000 0.000008389 4 1 -0.000002942 -0.000000000 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958296 RMS 0.001206101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142175 RMS 0.000950526 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 140 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-05 DEPred=-1.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6180D-02 Trust test= 1.01D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05836 R2 -0.02504 0.05500 R3 0.10992 -0.04049 0.49178 R4 -0.03171 0.02402 0.05500 0.60375 A1 -0.01628 0.00900 0.07788 0.00899 0.15791 A2 -0.03207 0.03953 -0.10812 0.00613 -0.01785 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05370 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00974 0.01218 0.14411 0.48352 0.61578 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.74259591D-03 Quartic linear search produced a step of 0.00421. Iteration 1 RMS(Cart)= 0.00008644 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.01021 -0.00214 0.00000 0.00000 0.00000 9.01021 R2 7.52184 -0.00080 0.00008 0.00006 0.00014 7.52198 R3 1.82992 -0.00069 -0.00003 -0.00000 -0.00003 1.82989 R4 1.82200 0.00000 0.00000 0.00000 0.00000 1.82200 A1 1.78541 0.00000 0.00000 0.00001 0.00001 1.78542 A2 2.45307 -0.00078 -0.00006 -0.00006 -0.00012 2.45296 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.134906D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.768 -DE/DX = -0.0021 ! ! R2 R(1,3) 3.9804 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9684 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2962 -DE/DX = 0.0 ! ! A2 A(1,3,2) 140.5508 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00742651 RMS(Int)= 0.00449152 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00449151 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00449151 Iteration 1 RMS(Cart)= 0.00203722 RMS(Int)= 0.00123435 Iteration 2 RMS(Cart)= 0.00055968 RMS(Int)= 0.00135181 Iteration 3 RMS(Cart)= 0.00015386 RMS(Int)= 0.00142032 Iteration 4 RMS(Cart)= 0.00004230 RMS(Int)= 0.00144138 Iteration 5 RMS(Cart)= 0.00001163 RMS(Int)= 0.00144733 Iteration 6 RMS(Cart)= 0.00000320 RMS(Int)= 0.00144898 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00144943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.032545 -0.000000 -1.219810 2 8 0 -0.107884 -0.000000 3.559596 3 1 0 0.414954 0.000000 2.739952 4 1 0 -1.012533 0.000000 3.226101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.780000 0.000000 3 H 3.984968 0.972201 0.000000 4 H 4.552637 0.964162 1.507998 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.5413483 1.5462609 1.5411421 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.8099878986 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 off. Nuclear repulsion after empirical dispersion term = 48.8090289199 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004143 -0.000000 -0.011605 Rot= 1.000000 -0.000000 0.000189 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70415997 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043120 0.000000000 0.002941789 2 8 0.002071603 0.000000000 -0.005936874 3 1 -0.002053086 -0.000000000 0.003063581 4 1 0.000024603 -0.000000000 -0.000068495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936874 RMS 0.002269361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643419 RMS 0.001782766 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 141 out of 501 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 R4 A1 R1 0.05836 R2 -0.02504 0.05500 R3 0.10992 -0.04049 0.49178 R4 -0.03171 0.02402 0.05500 0.60375 A1 -0.01628 0.00900 0.07788 0.00899 0.15791 A2 -0.03207 0.03953 -0.10812 0.00613 -0.01785 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05370 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00967 0.01218 0.14412 0.48269 0.61558 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.72166347D-05 EMin= 9.67489807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01143380 RMS(Int)= 0.00007347 Iteration 2 RMS(Cart)= 0.00006897 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00299 0.00000 0.00000 0.00000 9.03289 R2 7.53050 0.00005 0.00000 0.01995 0.01998 7.55048 R3 1.83719 -0.00364 0.00000 -0.00746 -0.00743 1.82977 R4 1.82200 0.00000 0.00000 0.00003 0.00003 1.82203 A1 1.78542 -0.00013 0.00000 0.00012 0.00012 1.78554 A2 2.46125 0.00006 0.00000 -0.01395 -0.01391 2.44733 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.019620 0.001800 NO RMS Displacement 0.011415 0.001200 NO Predicted change in Energy=-1.354877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.036564 -0.000000 -1.219559 2 8 0 -0.110400 -0.000000 3.559870 3 1 0 0.420021 0.000000 2.749808 4 1 0 -1.011063 0.000000 3.215718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.780000 0.000000 3 H 3.995541 0.968270 0.000000 4 H 4.541072 0.964176 1.505016 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.7896596 1.5463563 1.5412286 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.8263610913 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 off. Nuclear repulsion after empirical dispersion term = 48.8254032794 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006325 0.000000 0.000391 Rot= 1.000000 0.000000 -0.000221 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70417361 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043933 0.000000000 0.002922006 2 8 0.000051131 0.000000000 -0.002930160 3 1 -0.000003684 -0.000000000 0.000007750 4 1 -0.000003514 -0.000000000 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930160 RMS 0.001194731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124408 RMS 0.000942122 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 141 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-05 DEPred=-1.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6368D-02 Trust test= 1.01D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05810 R2 -0.02461 0.05442 R3 0.11020 -0.04016 0.49659 R4 -0.03155 0.02387 0.05556 0.60375 A1 -0.01613 0.00888 0.07858 0.00902 0.15796 A2 -0.03205 0.03934 -0.10917 0.00598 -0.01803 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05390 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.01218 0.14402 0.48766 0.61670 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.69467262D-03 Quartic linear search produced a step of 0.00425. Iteration 1 RMS(Cart)= 0.00010371 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00212 0.00000 0.00000 0.00000 9.03289 R2 7.55048 -0.00079 0.00008 0.00008 0.00017 7.55064 R3 1.82977 -0.00068 -0.00003 -0.00000 -0.00003 1.82973 R4 1.82203 0.00000 0.00000 0.00000 0.00000 1.82203 A1 1.78554 0.00000 0.00000 0.00001 0.00001 1.78555 A2 2.44733 -0.00078 -0.00006 -0.00008 -0.00014 2.44719 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.139439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.78 -DE/DX = -0.0021 ! ! R2 R(1,3) 3.9955 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9683 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3041 -DE/DX = 0.0 ! ! A2 A(1,3,2) 140.2219 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00744705 RMS(Int)= 0.00448496 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00448495 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00448495 Iteration 1 RMS(Cart)= 0.00203693 RMS(Int)= 0.00122895 Iteration 2 RMS(Cart)= 0.00055798 RMS(Int)= 0.00134570 Iteration 3 RMS(Cart)= 0.00015294 RMS(Int)= 0.00141359 Iteration 4 RMS(Cart)= 0.00004193 RMS(Int)= 0.00143439 Iteration 5 RMS(Cart)= 0.00001149 RMS(Int)= 0.00144025 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00144186 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00144231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.033776 -0.000000 -1.228369 2 8 0 -0.109427 -0.000000 3.563033 3 1 0 0.417593 0.000000 2.746202 4 1 0 -1.012396 0.000000 3.224972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.792000 0.000000 3 H 4.000118 0.972092 0.000000 4 H 4.559599 0.964178 1.508008 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.8074049 1.5385154 1.5334397 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.7089633006 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 off. Nuclear repulsion after empirical dispersion term = 48.7080104465 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004136 -0.000000 -0.011606 Rot= 1.000000 -0.000000 0.000187 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70409420 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042748 0.000000000 0.002914009 2 8 0.002072248 0.000000000 -0.005878372 3 1 -0.002054210 -0.000000000 0.003032074 4 1 0.000024710 -0.000000000 -0.000067711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005878372 RMS 0.002250207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618998 RMS 0.001768694 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 142 out of 501 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 R4 A1 R1 0.05810 R2 -0.02461 0.05442 R3 0.11020 -0.04016 0.49659 R4 -0.03155 0.02387 0.05556 0.60375 A1 -0.01613 0.00888 0.07858 0.00902 0.15796 A2 -0.03205 0.03934 -0.10917 0.00598 -0.01803 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05390 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00963 0.01218 0.14402 0.48684 0.61649 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.68385106D-05 EMin= 9.62749608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01148375 RMS(Int)= 0.00007423 Iteration 2 RMS(Cart)= 0.00006965 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05557 -0.00296 0.00000 0.00000 0.00000 9.05557 R2 7.55913 0.00005 0.00000 0.02006 0.02009 7.57921 R3 1.83699 -0.00362 0.00000 -0.00740 -0.00738 1.82961 R4 1.82203 0.00000 0.00000 0.00003 0.00003 1.82206 A1 1.78555 -0.00013 0.00000 0.00012 0.00012 1.78568 A2 2.45552 0.00006 0.00000 -0.01401 -0.01398 2.44154 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.019707 0.001800 NO RMS Displacement 0.011464 0.001200 NO Predicted change in Energy=-1.336003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.037805 -0.000000 -1.228120 2 8 0 -0.111974 -0.000000 3.563306 3 1 0 0.422651 0.000000 2.756109 4 1 0 -1.010879 0.000000 3.214543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.792000 0.000000 3 H 4.010748 0.968190 0.000000 4 H 4.547981 0.964191 1.505048 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 464.0778330 1.5386091 1.5335248 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.7252515396 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 off. Nuclear repulsion after empirical dispersion term = 48.7242998294 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006344 0.000000 0.000387 Rot= 1.000000 0.000000 -0.000219 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70410766 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043643 0.000000000 0.002894573 2 8 0.000049968 0.000000000 -0.002901976 3 1 -0.000002039 -0.000000000 0.000006921 4 1 -0.000004285 -0.000000000 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901976 RMS 0.001183374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106678 RMS 0.000933740 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 142 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-05 DEPred=-1.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6673D-02 Trust test= 1.01D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05787 R2 -0.02418 0.05380 R3 0.11057 -0.03983 0.50191 R4 -0.03136 0.02369 0.05619 0.60375 A1 -0.01596 0.00874 0.07936 0.00904 0.15802 A2 -0.03205 0.03914 -0.11032 0.00579 -0.01824 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05413 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00964 0.01218 0.14390 0.49212 0.61780 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.63905789D-03 Quartic linear search produced a step of 0.00433. Iteration 1 RMS(Cart)= 0.00012798 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05557 -0.00211 0.00000 0.00000 0.00000 9.05557 R2 7.57921 -0.00078 0.00009 0.00011 0.00020 7.57941 R3 1.82961 -0.00067 -0.00003 -0.00000 -0.00003 1.82958 R4 1.82206 0.00000 0.00000 0.00000 0.00000 1.82206 A1 1.78568 0.00000 0.00000 0.00001 0.00001 1.78569 A2 2.44154 -0.00078 -0.00006 -0.00011 -0.00017 2.44137 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.136052D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.792 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.0107 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9682 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3119 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.8902 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00746755 RMS(Int)= 0.00447832 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00447831 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00447831 Iteration 1 RMS(Cart)= 0.00203654 RMS(Int)= 0.00122352 Iteration 2 RMS(Cart)= 0.00055623 RMS(Int)= 0.00133955 Iteration 3 RMS(Cart)= 0.00015201 RMS(Int)= 0.00140680 Iteration 4 RMS(Cart)= 0.00004155 RMS(Int)= 0.00142735 Iteration 5 RMS(Cart)= 0.00001136 RMS(Int)= 0.00143311 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00143470 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00143513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.035026 -0.000000 -1.236930 2 8 0 -0.110989 -0.000000 3.566469 3 1 0 0.420244 0.000000 2.752502 4 1 0 -1.012236 0.000000 3.223797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.804000 0.000000 3 H 4.015325 0.971983 0.000000 4 H 4.566511 0.964193 1.508017 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.0769884 1.5308276 1.5257946 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.6084585023 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 off. Nuclear repulsion after empirical dispersion term = 48.6075116825 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004125 -0.000000 -0.011605 Rot= 1.000000 -0.000000 0.000185 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70402906 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042439 0.000000000 0.002886329 2 8 0.002072402 0.000000000 -0.005819454 3 1 -0.002054569 -0.000000000 0.003000005 4 1 0.000024606 -0.000000000 -0.000066880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819454 RMS 0.002230843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003593930 RMS 0.001754420 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 143 out of 501 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 R4 A1 R1 0.05787 R2 -0.02418 0.05380 R3 0.11057 -0.03983 0.50191 R4 -0.03136 0.02369 0.05619 0.60375 A1 -0.01596 0.00874 0.07936 0.00904 0.15802 A2 -0.03205 0.03914 -0.11032 0.00579 -0.01824 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05413 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00957 0.01218 0.14391 0.49131 0.61757 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64599956D-05 EMin= 9.57260063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01155905 RMS(Int)= 0.00007534 Iteration 2 RMS(Cart)= 0.00007064 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07824 -0.00293 0.00000 0.00000 0.00000 9.07824 R2 7.58786 0.00005 0.00000 0.02020 0.02023 7.60809 R3 1.83678 -0.00359 0.00000 -0.00735 -0.00732 1.82946 R4 1.82206 0.00000 0.00000 0.00003 0.00003 1.82209 A1 1.78569 -0.00013 0.00000 0.00012 0.00012 1.78581 A2 2.44973 0.00006 0.00000 -0.01410 -0.01407 2.43566 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.019837 0.001800 NO RMS Displacement 0.011539 0.001200 NO Predicted change in Energy=-1.317071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.039073 0.000000 -1.236681 2 8 0 -0.113575 0.000000 3.566741 3 1 0 0.425308 -0.000000 2.762477 4 1 0 -1.010667 -0.000000 3.213300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.804000 0.000000 3 H 4.026029 0.968109 0.000000 4 H 4.554813 0.964207 1.505079 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 463.3663605 1.5309200 1.5258786 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.6246637333 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 off. Nuclear repulsion after empirical dispersion term = 48.6237180351 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006378 0.000000 0.000386 Rot= 1.000000 0.000000 -0.000218 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70404233 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043411 -0.000000000 0.002867186 2 8 0.000048642 -0.000000000 -0.002873704 3 1 -0.000000007 0.000000000 0.000005933 4 1 -0.000005223 0.000000000 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873704 RMS 0.001172008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088957 RMS 0.000925365 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 143 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7119D-02 Trust test= 1.01D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05765 R2 -0.02374 0.05315 R3 0.11106 -0.03951 0.50789 R4 -0.03115 0.02348 0.05692 0.60375 A1 -0.01575 0.00858 0.08026 0.00908 0.15809 A2 -0.03207 0.03893 -0.11161 0.00558 -0.01848 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05438 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.01218 0.14377 0.49699 0.61915 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.57379715D-03 Quartic linear search produced a step of 0.00446. Iteration 1 RMS(Cart)= 0.00015830 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07824 -0.00209 0.00000 0.00000 0.00000 9.07824 R2 7.60809 -0.00077 0.00009 0.00015 0.00024 7.60833 R3 1.82946 -0.00066 -0.00003 -0.00000 -0.00003 1.82943 R4 1.82209 0.00000 0.00000 0.00000 0.00000 1.82209 A1 1.78581 0.00000 0.00000 0.00001 0.00001 1.78582 A2 2.43566 -0.00078 -0.00006 -0.00015 -0.00021 2.43545 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.103766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.804 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.026 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9681 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3196 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.5531 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00748813 RMS(Int)= 0.00447157 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00447156 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00447156 Iteration 1 RMS(Cart)= 0.00203604 RMS(Int)= 0.00121800 Iteration 2 RMS(Cart)= 0.00055442 RMS(Int)= 0.00133330 Iteration 3 RMS(Cart)= 0.00015106 RMS(Int)= 0.00139992 Iteration 4 RMS(Cart)= 0.00004117 RMS(Int)= 0.00142020 Iteration 5 RMS(Cart)= 0.00001122 RMS(Int)= 0.00142588 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00142743 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00142786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.036304 0.000000 -1.245490 2 8 0 -0.112580 0.000000 3.569906 3 1 0 0.422925 -0.000000 2.758874 4 1 0 -1.012048 -0.000000 3.222548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.816000 0.000000 3 H 4.030610 0.971874 0.000000 4 H 4.573340 0.964209 1.508025 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 463.3459109 1.5231975 1.5182065 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.5084755935 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 off. Nuclear repulsion after empirical dispersion term = 48.5075347195 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004111 0.000000 -0.011603 Rot= 1.000000 0.000000 0.000183 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70396455 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042188 -0.000000000 0.002858685 2 8 0.002072065 -0.000000000 -0.005759855 3 1 -0.002054203 0.000000000 0.002967173 4 1 0.000024326 0.000000000 -0.000066003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005759855 RMS 0.002211185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568103 RMS 0.001739886 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 144 out of 501 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 R4 A1 R1 0.05765 R2 -0.02374 0.05315 R3 0.11106 -0.03951 0.50789 R4 -0.03115 0.02348 0.05692 0.60375 A1 -0.01575 0.00858 0.08026 0.00908 0.15809 A2 -0.03207 0.03893 -0.11161 0.00558 -0.01848 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05438 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00951 0.01218 0.14378 0.49619 0.61889 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.60780924D-05 EMin= 9.50825075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01166221 RMS(Int)= 0.00007684 Iteration 2 RMS(Cart)= 0.00007197 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001714 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10092 -0.00290 0.00000 0.00000 0.00000 9.10092 R2 7.61675 0.00005 0.00000 0.02038 0.02041 7.63716 R3 1.83658 -0.00357 0.00000 -0.00729 -0.00727 1.82931 R4 1.82209 0.00000 0.00000 0.00003 0.00003 1.82212 A1 1.78582 -0.00013 0.00000 0.00012 0.00012 1.78595 A2 2.44384 0.00006 0.00000 -0.01423 -0.01420 2.42964 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.020016 0.001800 NO RMS Displacement 0.011642 0.001200 NO Predicted change in Energy=-1.297929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.040380 0.000000 -1.245238 2 8 0 -0.115214 0.000000 3.570180 3 1 0 0.428010 -0.000000 2.768939 4 1 0 -1.010424 -0.000000 3.211956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.816000 0.000000 3 H 4.041411 0.968029 0.000000 4 H 4.561531 0.964223 1.505110 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 462.6510601 1.5232890 1.5182900 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.5245987826 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 off. Nuclear repulsion after empirical dispersion term = 48.5236590086 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006429 -0.000000 0.000390 Rot= 1.000000 -0.000000 -0.000216 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70397763 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043230 -0.000000000 0.002839796 2 8 0.000047187 -0.000000000 -0.002845324 3 1 0.000002326 0.000000000 0.000004826 4 1 -0.000006283 0.000000000 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845324 RMS 0.001160620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071231 RMS 0.000916987 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 144 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-05 DEPred=-1.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7721D-02 Trust test= 1.01D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05746 R2 -0.02328 0.05244 R3 0.11169 -0.03920 0.51465 R4 -0.03091 0.02324 0.05777 0.60375 A1 -0.01551 0.00838 0.08130 0.00911 0.15817 A2 -0.03212 0.03871 -0.11307 0.00534 -0.01875 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05466 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01218 0.14362 0.50231 0.62081 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.49728963D-03 Quartic linear search produced a step of 0.00464. Iteration 1 RMS(Cart)= 0.00019334 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10092 -0.00207 0.00000 0.00000 0.00000 9.10092 R2 7.63716 -0.00076 0.00009 0.00020 0.00029 7.63745 R3 1.82931 -0.00065 -0.00003 -0.00000 -0.00003 1.82927 R4 1.82212 0.00001 0.00000 0.00000 0.00000 1.82212 A1 1.78595 0.00001 0.00000 0.00001 0.00001 1.78595 A2 2.42964 -0.00077 -0.00007 -0.00019 -0.00026 2.42938 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.026984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.816 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.0414 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.968 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3272 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.2082 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00750890 RMS(Int)= 0.00446466 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00446464 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00446464 Iteration 1 RMS(Cart)= 0.00203541 RMS(Int)= 0.00121236 Iteration 2 RMS(Cart)= 0.00055255 RMS(Int)= 0.00132692 Iteration 3 RMS(Cart)= 0.00015009 RMS(Int)= 0.00139289 Iteration 4 RMS(Cart)= 0.00004077 RMS(Int)= 0.00141291 Iteration 5 RMS(Cart)= 0.00001108 RMS(Int)= 0.00141849 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00142002 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00142043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.037623 0.000000 -1.254046 2 8 0 -0.114210 0.000000 3.573347 3 1 0 0.425655 -0.000000 2.765342 4 1 0 -1.011829 -0.000000 3.221195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.828000 0.000000 3 H 4.045999 0.971763 0.000000 4 H 4.580050 0.964225 1.508032 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 462.6101118 1.5156249 1.5106756 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.4090162170 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 off. Nuclear repulsion after empirical dispersion term = 48.4080812021 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004094 -0.000000 -0.011601 Rot= 1.000000 -0.000000 0.000181 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70390067 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041986 -0.000000000 0.002831032 2 8 0.002071242 -0.000000000 -0.005699335 3 1 -0.002053172 0.000000000 0.002933381 4 1 0.000023917 0.000000000 -0.000065078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699335 RMS 0.002191157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003541421 RMS 0.001725042 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 145 out of 501 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 R4 A1 R1 0.05746 R2 -0.02328 0.05244 R3 0.11169 -0.03920 0.51465 R4 -0.03091 0.02324 0.05777 0.60375 A1 -0.01551 0.00838 0.08130 0.00911 0.15817 A2 -0.03212 0.03871 -0.11307 0.00534 -0.01875 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05466 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00943 0.01218 0.14363 0.50153 0.62053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56897770D-05 EMin= 9.43283043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01179404 RMS(Int)= 0.00007877 Iteration 2 RMS(Cart)= 0.00007368 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.12360 -0.00288 0.00000 0.00000 0.00000 9.12360 R2 7.64583 0.00004 0.00000 0.02060 0.02064 7.66647 R3 1.83637 -0.00354 0.00000 -0.00724 -0.00721 1.82916 R4 1.82212 0.00000 0.00000 0.00003 0.00003 1.82215 A1 1.78596 -0.00013 0.00000 0.00012 0.00012 1.78608 A2 2.43781 0.00006 0.00000 -0.01441 -0.01437 2.42344 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.020244 0.001800 NO RMS Displacement 0.011773 0.001200 NO Predicted change in Energy=-1.278426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.041738 -0.000000 -1.253789 2 8 0 -0.116900 -0.000000 3.573626 3 1 0 0.430775 0.000000 2.775519 4 1 0 -1.010144 0.000000 3.210482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.828000 0.000000 3 H 4.056919 0.967948 0.000000 4 H 4.568099 0.964239 1.505138 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.9281586 1.5157159 1.5107587 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.4250570029 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 off. Nuclear repulsion after empirical dispersion term = 48.4241230671 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006497 -0.000000 0.000398 Rot= 1.000000 -0.000000 -0.000215 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70391355 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000043091 0.000000000 0.002812376 2 8 0.000045644 0.000000000 -0.002816842 3 1 0.000004858 -0.000000000 0.000003643 4 1 -0.000007411 -0.000000000 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816842 RMS 0.001149206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053499 RMS 0.000908602 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 145 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-05 DEPred=-1.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8487D-02 Trust test= 1.01D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05728 R2 -0.02281 0.05169 R3 0.11247 -0.03890 0.52230 R4 -0.03063 0.02297 0.05875 0.60375 A1 -0.01524 0.00816 0.08248 0.00916 0.15826 A2 -0.03219 0.03847 -0.11472 0.00506 -0.01907 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05498 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00941 0.01218 0.14345 0.50810 0.62290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.40836845D-03 Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.00023156 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.12360 -0.00205 0.00000 0.00000 0.00000 9.12360 R2 7.66647 -0.00075 0.00010 0.00024 0.00035 7.66681 R3 1.82916 -0.00063 -0.00004 -0.00000 -0.00004 1.82912 R4 1.82215 0.00001 0.00000 0.00000 0.00000 1.82215 A1 1.78608 0.00001 0.00000 0.00001 0.00001 1.78608 A2 2.42344 -0.00077 -0.00007 -0.00024 -0.00031 2.42313 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-8.945803D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.828 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.0569 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9679 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3347 -DE/DX = 0.0 ! ! A2 A(1,3,2) 138.8529 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00752997 RMS(Int)= 0.00445753 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00445751 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00445751 Iteration 1 RMS(Cart)= 0.00203465 RMS(Int)= 0.00120658 Iteration 2 RMS(Cart)= 0.00055058 RMS(Int)= 0.00132036 Iteration 3 RMS(Cart)= 0.00014908 RMS(Int)= 0.00138568 Iteration 4 RMS(Cart)= 0.00004037 RMS(Int)= 0.00140543 Iteration 5 RMS(Cart)= 0.00001093 RMS(Int)= 0.00141092 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00141241 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00141282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.038995 0.000000 -1.262595 2 8 0 -0.115888 -0.000000 3.576794 3 1 0 0.428450 -0.000000 2.771932 4 1 0 -1.011574 0.000000 3.219708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.840000 0.000000 3 H 4.061516 0.971652 0.000000 4 H 4.586606 0.964242 1.508036 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.8659574 1.5081098 1.5032014 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.3100811463 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 off. Nuclear repulsion after empirical dispersion term = 48.3091519055 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004075 0.000000 -0.011598 Rot= 1.000000 0.000000 0.000179 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70383743 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041824 0.000000000 0.002803349 2 8 0.002069939 0.000000000 -0.005637692 3 1 -0.002051546 -0.000000000 0.002898451 4 1 0.000023431 -0.000000000 -0.000064107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637692 RMS 0.002170700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513815 RMS 0.001709851 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 146 out of 501 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 R4 A1 R1 0.05728 R2 -0.02281 0.05169 R3 0.11247 -0.03890 0.52230 R4 -0.03063 0.02297 0.05875 0.60375 A1 -0.01524 0.00816 0.08248 0.00916 0.15826 A2 -0.03219 0.03847 -0.11472 0.00506 -0.01907 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05498 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00935 0.01218 0.14346 0.50734 0.62259 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.52922607D-05 EMin= 9.34515087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01195377 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00007576 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001810 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00285 0.00000 0.00000 0.00000 9.14627 R2 7.67515 0.00004 0.00000 0.02087 0.02090 7.69606 R3 1.83616 -0.00351 0.00000 -0.00718 -0.00715 1.82900 R4 1.82215 0.00000 0.00000 0.00003 0.00003 1.82218 A1 1.78608 -0.00012 0.00000 0.00012 0.00012 1.78620 A2 2.43160 0.00005 0.00000 -0.01462 -0.01458 2.41702 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.020521 0.001800 NO RMS Displacement 0.011932 0.001200 NO Predicted change in Energy=-1.258424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.043158 0.000000 -1.262332 2 8 0 -0.118646 0.000000 3.577079 3 1 0 0.433620 -0.000000 2.782242 4 1 0 -1.009823 0.000000 3.208849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.840000 0.000000 3 H 4.072578 0.967866 0.000000 4 H 4.574483 0.964257 1.505165 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.1945566 1.5082006 1.5032845 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.3260376839 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 off. Nuclear repulsion after empirical dispersion term = 48.3251095017 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006582 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000215 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70385012 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042981 -0.000000000 0.002784918 2 8 0.000044052 -0.000000000 -0.002788283 3 1 0.000007486 0.000000000 0.000002425 4 1 -0.000008557 0.000000000 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788283 RMS 0.001137769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035774 RMS 0.000900215 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 146 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-05 DEPred=-1.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9416D-02 Trust test= 1.01D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05713 R2 -0.02233 0.05089 R3 0.11342 -0.03862 0.53093 R4 -0.03031 0.02267 0.05986 0.60375 A1 -0.01492 0.00791 0.08383 0.00921 0.15836 A2 -0.03229 0.03823 -0.11657 0.00475 -0.01943 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05533 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.01218 0.14326 0.51432 0.62555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.30634622D-03 Quartic linear search produced a step of 0.00517. Iteration 1 RMS(Cart)= 0.00027134 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00204 0.00000 0.00000 0.00000 9.14627 R2 7.69606 -0.00074 0.00011 0.00029 0.00040 7.69646 R3 1.82900 -0.00062 -0.00004 -0.00000 -0.00004 1.82896 R4 1.82218 0.00001 0.00000 0.00000 0.00000 1.82218 A1 1.78620 0.00001 0.00000 0.00000 0.00000 1.78621 A2 2.41702 -0.00077 -0.00008 -0.00029 -0.00036 2.41665 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-7.053779D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.84 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0726 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9679 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.342 -DE/DX = 0.0 ! ! A2 A(1,3,2) 138.4848 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00755142 RMS(Int)= 0.00445015 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00445014 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00445014 Iteration 1 RMS(Cart)= 0.00203374 RMS(Int)= 0.00120060 Iteration 2 RMS(Cart)= 0.00054852 RMS(Int)= 0.00131360 Iteration 3 RMS(Cart)= 0.00014803 RMS(Int)= 0.00137824 Iteration 4 RMS(Cart)= 0.00003996 RMS(Int)= 0.00139771 Iteration 5 RMS(Cart)= 0.00001079 RMS(Int)= 0.00140311 Iteration 6 RMS(Cart)= 0.00000291 RMS(Int)= 0.00140457 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00140497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.040428 0.000000 -1.271136 2 8 0 -0.117626 -0.000000 3.580250 3 1 0 0.431325 -0.000000 2.778664 4 1 0 -1.011279 0.000000 3.218060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.852000 0.000000 3 H 4.077184 0.971538 0.000000 4 H 4.592977 0.964259 1.508037 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.1104855 1.5006518 1.4957839 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.2116700382 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 off. Nuclear repulsion after empirical dispersion term = 48.2107464880 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004055 -0.000000 -0.011594 Rot= 1.000000 -0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70377483 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041689 -0.000000000 0.002775633 2 8 0.002068159 -0.000000000 -0.005574772 3 1 -0.002049395 0.000000000 0.002862231 4 1 0.000022925 0.000000000 -0.000063092 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574772 RMS 0.002149770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003485238 RMS 0.001694288 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 147 out of 501 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 R4 A1 R1 0.05713 R2 -0.02233 0.05089 R3 0.11342 -0.03862 0.53093 R4 -0.03031 0.02267 0.05986 0.60375 A1 -0.01492 0.00791 0.08383 0.00921 0.15836 A2 -0.03229 0.03823 -0.11657 0.00475 -0.01943 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05533 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00924 0.01218 0.14327 0.51360 0.62519 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.48831173D-05 EMin= 9.24449889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01213916 RMS(Int)= 0.00008386 Iteration 2 RMS(Cart)= 0.00007819 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001874 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.16895 -0.00282 0.00000 0.00000 0.00000 9.16895 R2 7.70476 0.00004 0.00000 0.02118 0.02121 7.72597 R3 1.83594 -0.00349 0.00000 -0.00712 -0.00709 1.82885 R4 1.82219 0.00000 0.00000 0.00003 0.00003 1.82222 A1 1.78621 -0.00012 0.00000 0.00012 0.00012 1.78633 A2 2.42515 0.00005 0.00000 -0.01486 -0.01482 2.41033 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.020841 0.001800 NO RMS Displacement 0.012117 0.001200 NO Predicted change in Energy=-1.237807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.044649 0.000000 -1.270864 2 8 0 -0.120459 -0.000000 3.580543 3 1 0 0.436557 -0.000000 2.789127 4 1 0 -1.009456 0.000000 3.207032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.852000 0.000000 3 H 4.088409 0.967784 0.000000 4 H 4.580656 0.964275 1.505191 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 460.4480197 1.5007427 1.4958672 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.2275389087 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 off. Nuclear repulsion after empirical dispersion term = 48.2266163968 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006682 -0.000000 0.000421 Rot= 1.000000 -0.000000 -0.000214 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70378731 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042889 0.000000000 0.002757435 2 8 0.000042452 0.000000000 -0.002759692 3 1 0.000010109 -0.000000000 0.000001213 4 1 -0.000009671 -0.000000000 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759692 RMS 0.001126321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018077 RMS 0.000891833 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 147 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0497D-02 Trust test= 1.01D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05700 R2 -0.02182 0.05003 R3 0.11455 -0.03837 0.54059 R4 -0.02997 0.02233 0.06111 0.60375 A1 -0.01457 0.00763 0.08533 0.00926 0.15848 A2 -0.03242 0.03797 -0.11865 0.00439 -0.01983 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05573 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00919 0.01218 0.14305 0.52090 0.62890 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.19099907D-03 Quartic linear search produced a step of 0.00551. Iteration 1 RMS(Cart)= 0.00031125 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.16895 -0.00202 0.00000 0.00000 0.00000 9.16895 R2 7.72597 -0.00073 0.00012 0.00034 0.00046 7.72644 R3 1.82885 -0.00061 -0.00004 -0.00000 -0.00004 1.82881 R4 1.82222 0.00001 0.00000 0.00000 0.00000 1.82222 A1 1.78633 0.00001 0.00000 0.00000 0.00000 1.78633 A2 2.41033 -0.00077 -0.00008 -0.00033 -0.00041 2.40992 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-4.671705D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.852 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0884 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9678 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3491 -DE/DX = 0.0 ! ! A2 A(1,3,2) 138.1019 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00757333 RMS(Int)= 0.00444249 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00444248 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00444248 Iteration 1 RMS(Cart)= 0.00203266 RMS(Int)= 0.00119442 Iteration 2 RMS(Cart)= 0.00054635 RMS(Int)= 0.00130660 Iteration 3 RMS(Cart)= 0.00014694 RMS(Int)= 0.00137054 Iteration 4 RMS(Cart)= 0.00003953 RMS(Int)= 0.00138973 Iteration 5 RMS(Cart)= 0.00001063 RMS(Int)= 0.00139503 Iteration 6 RMS(Cart)= 0.00000286 RMS(Int)= 0.00139646 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00139685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.041933 0.000000 -1.279667 2 8 0 -0.119430 -0.000000 3.583716 3 1 0 0.434294 -0.000000 2.785560 4 1 0 -1.010938 0.000000 3.216229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.864000 0.000000 3 H 4.093026 0.971423 0.000000 4 H 4.599136 0.964278 1.508035 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 460.3415822 1.4932508 1.4884226 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.1137813276 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 off. Nuclear repulsion after empirical dispersion term = 48.1128633859 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004036 0.000000 -0.011590 Rot= 1.000000 0.000000 0.000174 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70371287 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041571 0.000000000 0.002747900 2 8 0.002065904 -0.000000000 -0.005510469 3 1 -0.002046780 0.000000000 0.002824604 4 1 0.000022447 -0.000000000 -0.000062035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510469 RMS 0.002128340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455660 RMS 0.001678339 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 148 out of 501 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 R4 A1 R1 0.05700 R2 -0.02182 0.05003 R3 0.11455 -0.03837 0.54059 R4 -0.02997 0.02233 0.06111 0.60375 A1 -0.01457 0.00763 0.08533 0.00926 0.15848 A2 -0.03242 0.03797 -0.11865 0.00439 -0.01983 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05573 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00913 0.01218 0.14306 0.52021 0.62849 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44604468D-05 EMin= 9.13062493D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01234699 RMS(Int)= 0.00008699 Iteration 2 RMS(Cart)= 0.00008096 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001949 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.19163 -0.00279 0.00000 0.00000 0.00000 9.19163 R2 7.73470 0.00004 0.00000 0.02152 0.02156 7.75626 R3 1.83572 -0.00346 0.00000 -0.00706 -0.00703 1.82869 R4 1.82222 0.00000 0.00000 0.00003 0.00003 1.82225 A1 1.78633 -0.00012 0.00000 0.00012 0.00012 1.78645 A2 2.41846 0.00005 0.00000 -0.01513 -0.01509 2.40336 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.021198 0.001800 NO RMS Displacement 0.012324 0.001200 NO Predicted change in Energy=-1.216485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.046219 0.000000 -1.279386 2 8 0 -0.122348 0.000000 3.584018 3 1 0 0.439597 -0.000000 2.796195 4 1 0 -1.009037 0.000000 3.205011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.864000 0.000000 3 H 4.104434 0.967702 0.000000 4 H 4.586593 0.964294 1.505214 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 459.6872767 1.4933418 1.4885063 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.1295576068 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 off. Nuclear repulsion after empirical dispersion term = 48.1286406831 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006795 0.000000 0.000436 Rot= 1.000000 0.000000 -0.000214 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70372514 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042805 -0.000000000 0.002729953 2 8 0.000040874 -0.000000000 -0.002731119 3 1 0.000012648 0.000000000 0.000000039 4 1 -0.000010716 0.000000000 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731119 RMS 0.001114878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000439 RMS 0.000883466 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 148 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1716D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05690 R2 -0.02131 0.04912 R3 0.11584 -0.03814 0.55134 R4 -0.02958 0.02195 0.06250 0.60375 A1 -0.01418 0.00731 0.08700 0.00932 0.15860 A2 -0.03257 0.03769 -0.12094 0.00399 -0.02027 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05616 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.01218 0.14283 0.52767 0.63315 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.06252272D-03 Quartic linear search produced a step of 0.00591. Iteration 1 RMS(Cart)= 0.00035008 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.19163 -0.00200 0.00000 0.00000 0.00000 9.19163 R2 7.75626 -0.00072 0.00013 0.00039 0.00052 7.75678 R3 1.82869 -0.00059 -0.00004 -0.00000 -0.00004 1.82865 R4 1.82225 0.00001 0.00000 0.00000 0.00000 1.82226 A1 1.78645 0.00001 0.00000 0.00000 0.00000 1.78645 A2 2.40336 -0.00077 -0.00009 -0.00037 -0.00046 2.40290 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.943318D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.864 -DE/DX = -0.002 ! ! R2 R(1,3) 4.1044 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9677 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.356 -DE/DX = 0.0 ! ! A2 A(1,3,2) 137.7026 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00759573 RMS(Int)= 0.00443451 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00443450 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00443450 Iteration 1 RMS(Cart)= 0.00203141 RMS(Int)= 0.00118800 Iteration 2 RMS(Cart)= 0.00054406 RMS(Int)= 0.00129934 Iteration 3 RMS(Cart)= 0.00014580 RMS(Int)= 0.00136256 Iteration 4 RMS(Cart)= 0.00003908 RMS(Int)= 0.00138146 Iteration 5 RMS(Cart)= 0.00001047 RMS(Int)= 0.00138665 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00138806 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00138843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.043517 0.000000 -1.288187 2 8 0 -0.121309 -0.000000 3.587192 3 1 0 0.437365 -0.000000 2.792637 4 1 0 -1.010546 0.000000 3.214195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.876000 0.000000 3 H 4.109060 0.971306 0.000000 4 H 4.605061 0.964297 1.508031 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 459.5580585 1.4859061 1.4811172 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.0164121623 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 off. Nuclear repulsion after empirical dispersion term = 48.0154997480 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004018 -0.000000 -0.011587 Rot= 1.000000 -0.000000 0.000171 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70365156 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041458 0.000000000 0.002720178 2 8 0.002063166 0.000000000 -0.005444729 3 1 -0.002043748 -0.000000000 0.002785490 4 1 0.000022040 -0.000000000 -0.000060938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444729 RMS 0.002106396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425072 RMS 0.001662001 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 149 out of 501 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 R4 A1 R1 0.05690 R2 -0.02131 0.04912 R3 0.11584 -0.03814 0.55134 R4 -0.02958 0.02195 0.06250 0.60375 A1 -0.01418 0.00731 0.08700 0.00932 0.15860 A2 -0.03257 0.03769 -0.12094 0.00399 -0.02027 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05616 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00900 0.01218 0.14284 0.52703 0.63268 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.40229633D-05 EMin= 9.00370100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01257341 RMS(Int)= 0.00009047 Iteration 2 RMS(Cart)= 0.00008403 RMS(Int)= 0.00002031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002031 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.21430 -0.00275 0.00000 0.00000 0.00000 9.21430 R2 7.76500 0.00003 0.00000 0.02190 0.02193 7.78693 R3 1.83550 -0.00343 0.00000 -0.00700 -0.00697 1.82853 R4 1.82226 0.00000 0.00000 0.00003 0.00003 1.82229 A1 1.78645 -0.00012 0.00000 0.00011 0.00011 1.78657 A2 2.41147 0.00004 0.00000 -0.01543 -0.01539 2.39609 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.021586 0.001800 NO RMS Displacement 0.012549 0.001200 NO Predicted change in Energy=-1.194398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.047874 -0.000000 -1.287897 2 8 0 -0.124317 -0.000000 3.587504 3 1 0 0.442744 0.000000 2.803459 4 1 0 -1.008560 0.000000 3.202772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.876000 0.000000 3 H 4.120667 0.967619 0.000000 4 H 4.592279 0.964315 1.505236 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 458.9120238 1.4859974 1.4812012 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 48.0320895985 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 off. Nuclear repulsion after empirical dispersion term = 48.0311781817 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006919 -0.000000 0.000450 Rot= 1.000000 -0.000000 -0.000214 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70366360 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042718 0.000000000 0.002702508 2 8 0.000039341 0.000000000 -0.002702621 3 1 0.000015045 -0.000000000 -0.000001075 4 1 -0.000011667 -0.000000000 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702621 RMS 0.001103459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982891 RMS 0.000875128 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 149 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3054D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05681 R2 -0.02078 0.04817 R3 0.11731 -0.03794 0.56318 R4 -0.02917 0.02155 0.06401 0.60375 A1 -0.01376 0.00697 0.08882 0.00939 0.15874 A2 -0.03276 0.03741 -0.12347 0.00356 -0.02075 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05664 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00892 0.01218 0.14259 0.53447 0.63853 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.92145023D-03 Quartic linear search produced a step of 0.00635. Iteration 1 RMS(Cart)= 0.00038694 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.21430 -0.00198 0.00000 0.00000 0.00000 9.21430 R2 7.78693 -0.00071 0.00014 0.00044 0.00058 7.78751 R3 1.82853 -0.00058 -0.00004 -0.00000 -0.00005 1.82849 R4 1.82229 0.00001 0.00000 0.00000 0.00000 1.82229 A1 1.78657 0.00001 0.00000 -0.00000 0.00000 1.78657 A2 2.39609 -0.00076 -0.00010 -0.00041 -0.00051 2.39558 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-9.605301D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.876 -DE/DX = -0.002 ! ! R2 R(1,3) 4.1207 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9676 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3627 -DE/DX = 0.0 ! ! A2 A(1,3,2) 137.2856 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00761865 RMS(Int)= 0.00442620 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00442619 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00442619 Iteration 1 RMS(Cart)= 0.00202995 RMS(Int)= 0.00118134 Iteration 2 RMS(Cart)= 0.00054164 RMS(Int)= 0.00129180 Iteration 3 RMS(Cart)= 0.00014461 RMS(Int)= 0.00135427 Iteration 4 RMS(Cart)= 0.00003861 RMS(Int)= 0.00137288 Iteration 5 RMS(Cart)= 0.00001031 RMS(Int)= 0.00137797 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.00137934 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00137971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.045184 0.000000 -1.296696 2 8 0 -0.123268 0.000000 3.590680 3 1 0 0.440544 -0.000000 2.799909 4 1 0 -1.010098 0.000000 3.211944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.888000 0.000000 3 H 4.125300 0.971186 0.000000 4 H 4.610737 0.964318 1.508024 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 458.7596538 1.4786174 1.4738670 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.9195585368 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 off. Nuclear repulsion after empirical dispersion term = 47.9186515696 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004001 0.000000 -0.011583 Rot= 1.000000 0.000000 0.000169 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70359088 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041339 -0.000000000 0.002692507 2 8 0.002059932 -0.000000000 -0.005377543 3 1 -0.002040325 0.000000000 0.002744838 4 1 0.000021732 0.000000000 -0.000059802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005377543 RMS 0.002083941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393470 RMS 0.001645277 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 150 out of 501 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 R4 A1 R1 0.05681 R2 -0.02078 0.04817 R3 0.11731 -0.03794 0.56318 R4 -0.02917 0.02155 0.06401 0.60375 A1 -0.01376 0.00697 0.08882 0.00939 0.15874 A2 -0.03276 0.03741 -0.12347 0.00356 -0.02075 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05664 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00886 0.01218 0.14260 0.53388 0.63798 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.35699230D-05 EMin= 8.86424073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01281434 RMS(Int)= 0.00009424 Iteration 2 RMS(Cart)= 0.00008736 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002121 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.23698 -0.00272 0.00000 0.00000 0.00000 9.23698 R2 7.79569 0.00003 0.00000 0.02230 0.02234 7.81803 R3 1.83528 -0.00339 0.00000 -0.00693 -0.00690 1.82838 R4 1.82230 0.00000 0.00000 0.00004 0.00004 1.82233 A1 1.78657 -0.00012 0.00000 0.00011 0.00011 1.78668 A2 2.40418 0.00004 0.00000 -0.01574 -0.01570 2.38849 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002576 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.021998 0.001800 NO RMS Displacement 0.012789 0.001200 NO Predicted change in Energy=-1.171518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.049618 0.000000 -1.296397 2 8 0 -0.126373 0.000000 3.591000 3 1 0 0.446004 -0.000000 2.810931 4 1 0 -1.008020 -0.000000 3.200304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.888000 0.000000 3 H 4.137122 0.967535 0.000000 4 H 4.597700 0.964337 1.505256 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 458.1228561 1.4787089 1.4739513 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.9351297371 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 off. Nuclear repulsion after empirical dispersion term = 47.9342237467 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007051 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000214 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70360270 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042619 -0.000000000 0.002675150 2 8 0.000037864 -0.000000000 -0.002674255 3 1 0.000017266 0.000000000 -0.000002116 4 1 -0.000012511 0.000000000 0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675150 RMS 0.001092084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965470 RMS 0.000866834 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 150 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-05 DEPred=-1.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4490D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05675 R2 -0.02024 0.04718 R3 0.11896 -0.03779 0.57614 R4 -0.02872 0.02111 0.06566 0.60375 A1 -0.01331 0.00660 0.09079 0.00946 0.15888 A2 -0.03297 0.03711 -0.12621 0.00309 -0.02127 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05715 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01218 0.14234 0.54105 0.64527 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.76856134D-03 Quartic linear search produced a step of 0.00683. Iteration 1 RMS(Cart)= 0.00042130 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.23698 -0.00197 0.00000 0.00000 0.00000 9.23698 R2 7.81803 -0.00070 0.00015 0.00048 0.00063 7.81866 R3 1.82838 -0.00057 -0.00005 -0.00000 -0.00005 1.82833 R4 1.82233 0.00001 0.00000 0.00000 0.00000 1.82234 A1 1.78668 0.00001 0.00000 -0.00000 -0.00000 1.78668 A2 2.38849 -0.00076 -0.00011 -0.00045 -0.00055 2.38793 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.876216D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.888 -DE/DX = -0.002 ! ! R2 R(1,3) 4.1371 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9675 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3691 -DE/DX = 0.0 ! ! A2 A(1,3,2) 136.8501 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00764208 RMS(Int)= 0.00441754 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00441752 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00441752 Iteration 1 RMS(Cart)= 0.00202827 RMS(Int)= 0.00117442 Iteration 2 RMS(Cart)= 0.00053909 RMS(Int)= 0.00128398 Iteration 3 RMS(Cart)= 0.00014337 RMS(Int)= 0.00134568 Iteration 4 RMS(Cart)= 0.00003813 RMS(Int)= 0.00136397 Iteration 5 RMS(Cart)= 0.00001014 RMS(Int)= 0.00136896 Iteration 6 RMS(Cart)= 0.00000270 RMS(Int)= 0.00137030 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00137066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.046940 0.000000 -1.305194 2 8 0 -0.125311 0.000000 3.594179 3 1 0 0.443834 -0.000000 2.807387 4 1 0 -1.009589 0.000000 3.209466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.900000 0.000000 3 H 4.141761 0.971065 0.000000 4 H 4.616151 0.964340 1.508014 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 457.9469705 1.4713839 1.4666715 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.8232154088 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 off. Nuclear repulsion after empirical dispersion term = 47.8223138092 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003987 -0.000000 -0.011580 Rot= 1.000000 -0.000000 0.000167 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70353084 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041205 -0.000000000 0.002664938 2 8 0.002056177 -0.000000000 -0.005308940 3 1 -0.002036512 0.000000000 0.002702632 4 1 0.000021540 0.000000000 -0.000058629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005308940 RMS 0.002060983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360859 RMS 0.001628176 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 151 out of 501 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 R4 A1 R1 0.05675 R2 -0.02024 0.04718 R3 0.11896 -0.03779 0.57614 R4 -0.02872 0.02111 0.06566 0.60375 A1 -0.01331 0.00660 0.09079 0.00946 0.15888 A2 -0.03297 0.03711 -0.12621 0.00309 -0.02127 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05715 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00871 0.01218 0.14235 0.54053 0.64464 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31011519D-05 EMin= 8.71300903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01306589 RMS(Int)= 0.00009827 Iteration 2 RMS(Cart)= 0.00009090 RMS(Int)= 0.00002215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002215 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00269 0.00000 0.00000 -0.00000 9.25966 R2 7.82679 0.00003 0.00000 0.02273 0.02277 7.84956 R3 1.83505 -0.00336 0.00000 -0.00686 -0.00683 1.82822 R4 1.82234 0.00000 0.00000 0.00004 0.00004 1.82238 A1 1.78668 -0.00011 0.00000 0.00011 0.00011 1.78679 A2 2.39658 0.00003 0.00000 -0.01607 -0.01602 2.38055 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.022425 0.001800 NO RMS Displacement 0.013039 0.001200 NO Predicted change in Energy=-1.147841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.051453 0.000000 -1.304887 2 8 0 -0.128518 -0.000000 3.594506 3 1 0 0.449375 -0.000000 2.818619 4 1 0 -1.007412 0.000000 3.197600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.900000 0.000000 3 H 4.153810 0.967451 0.000000 4 H 4.602852 0.964360 1.505275 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 457.3211532 1.4714754 1.4667559 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.8386721169 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 off. Nuclear repulsion after empirical dispersion term = 47.8377714727 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007190 -0.000000 0.000477 Rot= 1.000000 -0.000000 -0.000214 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70354242 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042496 -0.000000000 0.002647933 2 8 0.000036444 -0.000000000 -0.002646077 3 1 0.000019302 0.000000000 -0.000003084 4 1 -0.000013250 0.000000000 0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647933 RMS 0.001080778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948213 RMS 0.000858601 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 151 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-05 DEPred=-1.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 5.0454D-01 8.6005D-02 Trust test= 1.01D+00 RLast= 2.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05672 R2 -0.01970 0.04615 R3 0.12077 -0.03767 0.59020 R4 -0.02825 0.02065 0.06743 0.60375 A1 -0.01282 0.00621 0.09291 0.00954 0.15904 A2 -0.03321 0.03681 -0.12918 0.00259 -0.02183 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05770 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00860 0.01218 0.14209 0.54721 0.65360 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.60483174D-03 Quartic linear search produced a step of 0.00734. Iteration 1 RMS(Cart)= 0.00045276 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00195 -0.00000 0.00000 0.00000 9.25966 R2 7.84956 -0.00069 0.00017 0.00052 0.00068 7.85025 R3 1.82822 -0.00055 -0.00005 -0.00000 -0.00005 1.82816 R4 1.82238 0.00001 0.00000 0.00000 0.00000 1.82238 A1 1.78679 0.00001 0.00000 -0.00000 -0.00000 1.78679 A2 2.38055 -0.00076 -0.00012 -0.00048 -0.00059 2.37996 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-6.662828D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.9 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1538 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9675 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3755 -DE/DX = 0.0 ! ! A2 A(1,3,2) 136.3957 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00766599 RMS(Int)= 0.00440852 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00440850 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00440850 Iteration 1 RMS(Cart)= 0.00202636 RMS(Int)= 0.00116725 Iteration 2 RMS(Cart)= 0.00053639 RMS(Int)= 0.00127586 Iteration 3 RMS(Cart)= 0.00014207 RMS(Int)= 0.00133677 Iteration 4 RMS(Cart)= 0.00003763 RMS(Int)= 0.00135475 Iteration 5 RMS(Cart)= 0.00000997 RMS(Int)= 0.00135963 Iteration 6 RMS(Cart)= 0.00000264 RMS(Int)= 0.00136094 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00136128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.048786 0.000000 -1.313683 2 8 0 -0.127442 0.000000 3.597687 3 1 0 0.447234 -0.000000 2.815079 4 1 0 -1.009014 0.000000 3.206755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.912000 0.000000 3 H 4.158451 0.970942 0.000000 4 H 4.621299 0.964363 1.508002 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 457.1213637 1.4642050 1.4595299 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.7273768037 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 off. Nuclear repulsion after empirical dispersion term = 47.7264804925 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003974 0.000000 -0.011577 Rot= 1.000000 0.000000 0.000164 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70347143 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041046 -0.000000000 0.002637526 2 8 0.002051870 -0.000000000 -0.005238983 3 1 -0.002032299 0.000000000 0.002658879 4 1 0.000021475 0.000000000 -0.000057422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238983 RMS 0.002037543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327250 RMS 0.001610715 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 152 out of 501 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 R4 A1 R1 0.05672 R2 -0.01970 0.04615 R3 0.12077 -0.03767 0.59020 R4 -0.02825 0.02065 0.06743 0.60375 A1 -0.01282 0.00621 0.09291 0.00954 0.15904 A2 -0.03321 0.03681 -0.12918 0.00259 -0.02183 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05770 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00855 0.01218 0.14209 0.54677 0.65288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26168595D-05 EMin= 8.55096943D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01332428 RMS(Int)= 0.00010249 Iteration 2 RMS(Cart)= 0.00009461 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002313 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.28233 -0.00266 0.00000 0.00000 -0.00000 9.28233 R2 7.85833 0.00002 0.00000 0.02317 0.02322 7.88155 R3 1.83481 -0.00333 0.00000 -0.00679 -0.00676 1.82806 R4 1.82238 0.00000 0.00000 0.00004 0.00004 1.82242 A1 1.78679 -0.00011 0.00000 0.00011 0.00011 1.78690 A2 2.38864 0.00003 0.00000 -0.01640 -0.01636 2.37229 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.022861 0.001800 NO RMS Displacement 0.013296 0.001200 NO Predicted change in Energy=-1.123384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.053380 0.000000 -1.313370 2 8 0 -0.130753 0.000000 3.598020 3 1 0 0.452855 -0.000000 2.826529 4 1 0 -1.006730 0.000000 3.194658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.912000 0.000000 3 H 4.170736 0.967366 0.000000 4 H 4.607732 0.964384 1.505293 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 456.5089437 1.4642962 1.4596143 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.7427100382 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 off. Nuclear repulsion after empirical dispersion term = 47.7418146602 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007332 0.000000 0.000486 Rot= 1.000000 0.000000 -0.000214 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70348278 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042342 -0.000000000 0.002620922 2 8 0.000035080 -0.000000000 -0.002618149 3 1 0.000021149 0.000000000 -0.000003982 4 1 -0.000013886 0.000000000 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620922 RMS 0.001069564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001931161 RMS 0.000850447 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 152 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7579D-02 Trust test= 1.01D+00 RLast= 2.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05670 R2 -0.01915 0.04510 R3 0.12275 -0.03760 0.60538 R4 -0.02775 0.02017 0.06930 0.60375 A1 -0.01231 0.00580 0.09515 0.00962 0.15920 A2 -0.03347 0.03650 -0.13236 0.00206 -0.02242 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00843 0.01218 0.14183 0.55278 0.66371 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.43140079D-03 Quartic linear search produced a step of 0.00787. Iteration 1 RMS(Cart)= 0.00048103 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.28233 -0.00193 -0.00000 0.00000 0.00000 9.28233 R2 7.88155 -0.00068 0.00018 0.00055 0.00073 7.88228 R3 1.82806 -0.00054 -0.00005 -0.00000 -0.00005 1.82800 R4 1.82242 0.00001 0.00000 0.00000 0.00000 1.82243 A1 1.78690 0.00001 0.00000 -0.00000 -0.00000 1.78689 A2 2.37229 -0.00076 -0.00013 -0.00050 -0.00063 2.37166 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-9.196758D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.912 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1707 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9674 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3816 -DE/DX = 0.0 ! ! A2 A(1,3,2) 135.922 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00769035 RMS(Int)= 0.00439913 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00439912 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00439912 Iteration 1 RMS(Cart)= 0.00202421 RMS(Int)= 0.00115982 Iteration 2 RMS(Cart)= 0.00053355 RMS(Int)= 0.00126746 Iteration 3 RMS(Cart)= 0.00014072 RMS(Int)= 0.00132755 Iteration 4 RMS(Cart)= 0.00003712 RMS(Int)= 0.00134521 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.00134998 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.00135125 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00135159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.050723 -0.000000 -1.322165 2 8 0 -0.129662 -0.000000 3.601202 3 1 0 0.450744 0.000000 2.822990 4 1 0 -1.008366 0.000000 3.203810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.924000 0.000000 3 H 4.175378 0.970816 0.000000 4 H 4.626178 0.964387 1.507987 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 456.2848430 1.4570798 1.4524416 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.6320358873 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 off. Nuclear repulsion after empirical dispersion term = 47.6311447856 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003963 -0.000000 -0.011574 Rot= 1.000000 -0.000000 0.000162 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70341265 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040854 0.000000000 0.002610338 2 8 0.002046982 0.000000000 -0.005167779 3 1 -0.002027670 -0.000000000 0.002613623 4 1 0.000021542 -0.000000000 -0.000056181 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167779 RMS 0.002013655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003292675 RMS 0.001592919 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 153 out of 501 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 R4 A1 R1 0.05670 R2 -0.01915 0.04510 R3 0.12275 -0.03760 0.60538 R4 -0.02775 0.02017 0.06930 0.60375 A1 -0.01231 0.00580 0.09515 0.00962 0.15920 A2 -0.03347 0.03650 -0.13236 0.00206 -0.02242 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00838 0.01218 0.14183 0.55240 0.66289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21176155D-05 EMin= 8.37925049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01358590 RMS(Int)= 0.00010687 Iteration 2 RMS(Cart)= 0.00009846 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002412 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.30501 -0.00263 0.00000 0.00000 -0.00000 9.30501 R2 7.89032 0.00002 0.00000 0.02363 0.02368 7.91400 R3 1.83458 -0.00329 0.00000 -0.00672 -0.00668 1.82790 R4 1.82243 0.00000 0.00000 0.00004 0.00004 1.82247 A1 1.78689 -0.00011 0.00000 0.00011 0.00011 1.78700 A2 2.38038 0.00002 0.00000 -0.01674 -0.01669 2.36369 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.023299 0.001800 NO RMS Displacement 0.013557 0.001200 NO Predicted change in Energy=-1.098181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.055399 0.000000 -1.321847 2 8 0 -0.133079 0.000000 3.601540 3 1 0 0.456440 -0.000000 2.834664 4 1 0 -1.005969 -0.000000 3.191480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.924000 0.000000 3 H 4.187907 0.967281 0.000000 4 H 4.612343 0.964410 1.505310 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 455.6888136 1.4571704 1.4525256 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.6472360832 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 off. Nuclear repulsion after empirical dispersion term = 47.6463458918 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007476 0.000000 0.000493 Rot= 1.000000 0.000000 -0.000213 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70342375 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000042149 -0.000000000 0.002594192 2 8 0.000033778 -0.000000000 -0.002590549 3 1 0.000022794 0.000000000 -0.000004806 4 1 -0.000014423 0.000000000 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594192 RMS 0.001058476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914363 RMS 0.000842394 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 153 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-05 DEPred=-1.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9191D-02 Trust test= 1.01D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05670 R2 -0.01860 0.04402 R3 0.12488 -0.03757 0.62165 R4 -0.02723 0.01966 0.07129 0.60376 A1 -0.01178 0.00536 0.09753 0.00970 0.15937 A2 -0.03376 0.03618 -0.13574 0.00150 -0.02304 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05890 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01218 0.14156 0.55764 0.67570 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.24964317D-03 Quartic linear search produced a step of 0.00839. Iteration 1 RMS(Cart)= 0.00050554 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.30501 -0.00191 -0.00000 0.00000 0.00000 9.30501 R2 7.91400 -0.00067 0.00020 0.00057 0.00077 7.91477 R3 1.82790 -0.00053 -0.00006 -0.00000 -0.00006 1.82784 R4 1.82247 0.00001 0.00000 0.00000 0.00000 1.82247 A1 1.78700 0.00001 0.00000 -0.00000 -0.00000 1.78700 A2 2.36369 -0.00075 -0.00014 -0.00052 -0.00066 2.36303 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.134104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.924 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1879 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9673 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3877 -DE/DX = 0.0 ! ! A2 A(1,3,2) 135.4293 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00771510 RMS(Int)= 0.00438940 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00438938 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00438938 Iteration 1 RMS(Cart)= 0.00202180 RMS(Int)= 0.00115214 Iteration 2 RMS(Cart)= 0.00053056 RMS(Int)= 0.00125878 Iteration 3 RMS(Cart)= 0.00013931 RMS(Int)= 0.00131803 Iteration 4 RMS(Cart)= 0.00003658 RMS(Int)= 0.00133536 Iteration 5 RMS(Cart)= 0.00000961 RMS(Int)= 0.00134002 Iteration 6 RMS(Cart)= 0.00000252 RMS(Int)= 0.00134126 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00134158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.052750 0.000000 -1.330640 2 8 0 -0.131971 -0.000000 3.604724 3 1 0 0.454357 -0.000000 2.831123 4 1 0 -1.007643 0.000000 3.200631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.936000 0.000000 3 H 4.192545 0.970689 0.000000 4 H 4.630792 0.964413 1.507972 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 455.4399923 1.4500075 1.4454056 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.5371848763 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 off. Nuclear repulsion after empirical dispersion term = 47.5362989054 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003955 -0.000000 -0.011572 Rot= 1.000000 -0.000000 0.000160 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70335449 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040620 0.000000000 0.002583449 2 8 0.002041497 0.000000000 -0.005095483 3 1 -0.002022631 -0.000000000 0.002566948 4 1 0.000021754 -0.000000000 -0.000054914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095483 RMS 0.001989373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257202 RMS 0.001574829 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 154 out of 501 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 R4 A1 R1 0.05670 R2 -0.01860 0.04402 R3 0.12488 -0.03757 0.62165 R4 -0.02723 0.01966 0.07129 0.60376 A1 -0.01178 0.00536 0.09753 0.00970 0.15937 A2 -0.03376 0.03618 -0.13574 0.00150 -0.02304 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05890 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00820 0.01218 0.14157 0.55733 0.67478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.16043006D-05 EMin= 8.19921289D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01384688 RMS(Int)= 0.00011134 Iteration 2 RMS(Cart)= 0.00010238 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002511 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.32769 -0.00260 0.00000 0.00000 -0.00000 9.32769 R2 7.92276 0.00001 0.00000 0.02410 0.02415 7.94691 R3 1.83434 -0.00326 0.00000 -0.00664 -0.00660 1.82773 R4 1.82248 0.00000 0.00000 0.00005 0.00005 1.82252 A1 1.78700 -0.00011 0.00000 0.00011 0.00011 1.78711 A2 2.37179 0.00002 0.00000 -0.01708 -0.01703 2.35476 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.023733 0.001800 NO RMS Displacement 0.013816 0.001200 NO Predicted change in Energy=-1.072283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.057507 -0.000000 -1.330320 2 8 0 -0.135496 -0.000000 3.605063 3 1 0 0.460122 0.000000 2.843023 4 1 0 -1.005126 0.000000 3.188072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.936000 0.000000 3 H 4.205322 0.967195 0.000000 4 H 4.616692 0.964437 1.505328 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 454.8638495 1.4500971 1.4454890 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.5522419417 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 off. Nuclear repulsion after empirical dispersion term = 47.5513568570 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007619 -0.000000 0.000495 Rot= 1.000000 -0.000000 -0.000213 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70336533 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041909 0.000000000 0.002567824 2 8 0.000032563 0.000000000 -0.002563384 3 1 0.000024195 -0.000000000 -0.000005534 4 1 -0.000014849 -0.000000000 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567824 RMS 0.001047549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897873 RMS 0.000834467 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 154 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-1.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.0454D-01 9.0822D-02 Trust test= 1.01D+00 RLast= 3.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05673 R2 -0.01806 0.04292 R3 0.12716 -0.03760 0.63897 R4 -0.02670 0.01914 0.07337 0.60376 A1 -0.01123 0.00492 0.10002 0.00979 0.15955 A2 -0.03406 0.03585 -0.13932 0.00091 -0.02369 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05954 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00806 0.01218 0.14130 0.56176 0.68956 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.06123301D-03 Quartic linear search produced a step of 0.00890. Iteration 1 RMS(Cart)= 0.00052548 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.32769 -0.00190 -0.00000 0.00000 0.00000 9.32769 R2 7.94691 -0.00066 0.00021 0.00060 0.00081 7.94772 R3 1.82773 -0.00052 -0.00006 -0.00000 -0.00006 1.82767 R4 1.82252 0.00001 0.00000 0.00000 0.00000 1.82253 A1 1.78711 0.00001 0.00000 -0.00000 -0.00000 1.78710 A2 2.35476 -0.00075 -0.00015 -0.00053 -0.00068 2.35408 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.293087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.936 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.2053 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9672 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3936 -DE/DX = 0.0 ! ! A2 A(1,3,2) 134.918 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00774017 RMS(Int)= 0.00437932 Iteration 2 RMS(Cart)= 0.00001578 RMS(Int)= 0.00437930 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00437930 Iteration 1 RMS(Cart)= 0.00201912 RMS(Int)= 0.00114422 Iteration 2 RMS(Cart)= 0.00052744 RMS(Int)= 0.00124983 Iteration 3 RMS(Cart)= 0.00013786 RMS(Int)= 0.00130823 Iteration 4 RMS(Cart)= 0.00003604 RMS(Int)= 0.00132522 Iteration 5 RMS(Cart)= 0.00000942 RMS(Int)= 0.00132977 Iteration 6 RMS(Cart)= 0.00000246 RMS(Int)= 0.00133097 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00133128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.054866 0.000000 -1.339113 2 8 0 -0.134368 -0.000000 3.608248 3 1 0 0.458066 -0.000000 2.839477 4 1 0 -1.006839 0.000000 3.197225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.948000 0.000000 3 H 4.209953 0.970561 0.000000 4 H 4.635150 0.964440 1.507955 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 454.5899341 1.4429872 1.4384212 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.4428150010 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 off. Nuclear repulsion after empirical dispersion term = 47.4419340820 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003949 0.000000 -0.011569 Rot= 1.000000 0.000000 0.000157 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70329694 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040338 0.000000000 0.002556940 2 8 0.002035424 0.000000000 -0.005022309 3 1 -0.002017220 0.000000000 0.002518993 4 1 0.000022134 -0.000000000 -0.000053624 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022309 RMS 0.001964773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220951 RMS 0.001556507 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 155 out of 501 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 R4 A1 R1 0.05673 R2 -0.01806 0.04292 R3 0.12716 -0.03760 0.63897 R4 -0.02670 0.01914 0.07337 0.60376 A1 -0.01123 0.00492 0.10002 0.00979 0.15955 A2 -0.03406 0.03585 -0.13932 0.00091 -0.02369 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05954 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00801 0.01218 0.14130 0.56152 0.68855 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10782442D-05 EMin= 8.01251370D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01410293 RMS(Int)= 0.00011582 Iteration 2 RMS(Cart)= 0.00010630 RMS(Int)= 0.00002607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35036 -0.00256 0.00000 0.00000 -0.00000 9.35036 R2 7.95566 0.00001 0.00000 0.02457 0.02462 7.98028 R3 1.83409 -0.00322 0.00000 -0.00656 -0.00652 1.82757 R4 1.82253 0.00000 0.00000 0.00005 0.00005 1.82257 A1 1.78710 -0.00011 0.00000 0.00011 0.00011 1.78721 A2 2.36288 0.00001 0.00000 -0.01740 -0.01735 2.34553 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.024154 0.001800 NO RMS Displacement 0.014071 0.001200 NO Predicted change in Energy=-1.045763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.059702 -0.000000 -1.338793 2 8 0 -0.138000 -0.000000 3.608587 3 1 0 0.463892 0.000000 2.851601 4 1 0 -1.004196 0.000000 3.184443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.948000 0.000000 3 H 4.222980 0.967110 0.000000 4 H 4.620794 0.964465 1.505346 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 454.0376198 1.4430755 1.4385035 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.4577184418 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 off. Nuclear repulsion after empirical dispersion term = 47.4568383839 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007760 -0.000000 0.000492 Rot= 1.000000 -0.000000 -0.000212 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70330751 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041618 0.000000000 0.002541901 2 8 0.000031487 0.000000000 -0.002536786 3 1 0.000025272 -0.000000000 -0.000006119 4 1 -0.000015142 -0.000000000 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541901 RMS 0.001036829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881752 RMS 0.000826693 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 155 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-1.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2446D-02 Trust test= 1.01D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05677 R2 -0.01752 0.04182 R3 0.12958 -0.03767 0.65728 R4 -0.02615 0.01860 0.07554 0.60376 A1 -0.01067 0.00446 0.10261 0.00988 0.15973 A2 -0.03438 0.03552 -0.14307 0.00030 -0.02436 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06020 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00787 0.01218 0.14104 0.56519 0.70519 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.86819206D-03 Quartic linear search produced a step of 0.00938. Iteration 1 RMS(Cart)= 0.00053985 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35036 -0.00188 -0.00000 0.00000 0.00000 9.35036 R2 7.98028 -0.00065 0.00023 0.00061 0.00084 7.98112 R3 1.82757 -0.00050 -0.00006 -0.00000 -0.00006 1.82751 R4 1.82257 0.00001 0.00000 0.00000 0.00000 1.82258 A1 1.78721 0.00001 0.00000 -0.00000 -0.00000 1.78721 A2 2.34553 -0.00075 -0.00016 -0.00054 -0.00070 2.34483 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.379153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.948 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.223 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9671 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3996 -DE/DX = 0.0 ! ! A2 A(1,3,2) 134.3889 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776546 RMS(Int)= 0.00436891 Iteration 2 RMS(Cart)= 0.00001577 RMS(Int)= 0.00436889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00436889 Iteration 1 RMS(Cart)= 0.00201616 RMS(Int)= 0.00113609 Iteration 2 RMS(Cart)= 0.00052417 RMS(Int)= 0.00124064 Iteration 3 RMS(Cart)= 0.00013635 RMS(Int)= 0.00129817 Iteration 4 RMS(Cart)= 0.00003548 RMS(Int)= 0.00131482 Iteration 5 RMS(Cart)= 0.00000923 RMS(Int)= 0.00131926 Iteration 6 RMS(Cart)= 0.00000240 RMS(Int)= 0.00132042 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00132072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.057065 0.000000 -1.347585 2 8 0 -0.136851 -0.000000 3.611773 3 1 0 0.461861 -0.000000 2.848045 4 1 0 -1.005951 0.000000 3.193604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.960000 0.000000 3 H 4.227599 0.970431 0.000000 4 H 4.639265 0.964468 1.507939 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 453.7383039 1.4360179 1.4314874 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.3489165419 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 off. Nuclear repulsion after empirical dispersion term = 47.3480405958 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003947 0.000000 -0.011567 Rot= 1.000000 0.000000 0.000155 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70323998 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040005 -0.000000000 0.002530890 2 8 0.002028804 -0.000000000 -0.004948530 3 1 -0.002011512 0.000000000 0.002469957 4 1 0.000022713 0.000000000 -0.000052318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948530 RMS 0.001939955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184098 RMS 0.001538034 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 156 out of 501 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 R4 A1 R1 0.05677 R2 -0.01752 0.04182 R3 0.12958 -0.03767 0.65728 R4 -0.02615 0.01860 0.07554 0.60376 A1 -0.01067 0.00446 0.10261 0.00988 0.15973 A2 -0.03438 0.03552 -0.14307 0.00030 -0.02436 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06020 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00782 0.01218 0.14104 0.56500 0.70410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05413037D-05 EMin= 7.82115489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01434921 RMS(Int)= 0.00012023 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00002698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002698 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00253 0.00000 0.00000 -0.00000 9.37304 R2 7.98900 0.00000 0.00000 0.02503 0.02508 8.01409 R3 1.83385 -0.00318 0.00000 -0.00648 -0.00644 1.82741 R4 1.82258 0.00000 0.00000 0.00005 0.00005 1.82263 A1 1.78721 -0.00010 0.00000 0.00011 0.00011 1.78731 A2 2.35367 0.00000 0.00000 -0.01772 -0.01766 2.33601 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.024555 0.001800 NO RMS Displacement 0.014316 0.001200 NO Predicted change in Energy=-1.018722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.061977 0.000000 -1.347269 2 8 0 -0.140588 0.000000 3.612107 3 1 0 0.467736 -0.000000 2.860390 4 1 0 -1.003177 -0.000000 3.180610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.960000 0.000000 3 H 4.240872 0.967025 0.000000 4 H 4.624668 0.964495 1.505366 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 453.2141449 1.4361044 1.4315682 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.3636556701 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 off. Nuclear repulsion after empirical dispersion term = 47.3627805589 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007894 0.000000 0.000483 Rot= 1.000000 0.000000 -0.000212 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70325028 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000041274 -0.000000000 0.002516501 2 8 0.000030622 -0.000000000 -0.002510898 3 1 0.000025921 0.000000000 -0.000006500 4 1 -0.000015268 0.000000000 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516501 RMS 0.001026360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866058 RMS 0.000819101 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 156 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-05 DEPred=-1.02D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.4036D-02 Trust test= 1.01D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05683 R2 -0.01698 0.04072 R3 0.13209 -0.03779 0.67646 R4 -0.02559 0.01805 0.07777 0.60377 A1 -0.01009 0.00399 0.10528 0.00997 0.15992 A2 -0.03472 0.03519 -0.14696 -0.00033 -0.02505 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06087 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01218 0.14078 0.56799 0.72239 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.67294433D-03 Quartic linear search produced a step of 0.00980. Iteration 1 RMS(Cart)= 0.00054740 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00187 -0.00000 0.00000 0.00000 9.37304 R2 8.01409 -0.00064 0.00025 0.00061 0.00086 8.01495 R3 1.82741 -0.00049 -0.00006 -0.00000 -0.00006 1.82735 R4 1.82263 0.00001 0.00000 0.00000 0.00000 1.82263 A1 1.78731 0.00001 0.00000 -0.00000 -0.00000 1.78731 A2 2.33601 -0.00075 -0.00017 -0.00054 -0.00071 2.33530 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.373549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.96 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.2409 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.967 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4056 -DE/DX = 0.0 ! ! A2 A(1,3,2) 133.8433 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779089 RMS(Int)= 0.00435821 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00435820 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00435820 Iteration 1 RMS(Cart)= 0.00201293 RMS(Int)= 0.00112777 Iteration 2 RMS(Cart)= 0.00052078 RMS(Int)= 0.00123124 Iteration 3 RMS(Cart)= 0.00013481 RMS(Int)= 0.00128788 Iteration 4 RMS(Cart)= 0.00003490 RMS(Int)= 0.00130418 Iteration 5 RMS(Cart)= 0.00000904 RMS(Int)= 0.00130851 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.00130964 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00130993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.059343 0.000000 -1.356060 2 8 0 -0.139415 0.000000 3.615295 3 1 0 0.465728 -0.000000 2.856819 4 1 0 -1.004976 -0.000000 3.189784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.972000 0.000000 3 H 4.245473 0.970301 0.000000 4 H 4.643158 0.964498 1.507925 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.8892174 1.4290987 1.4246033 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.2554788522 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 off. Nuclear repulsion after empirical dispersion term = 47.2546077996 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003949 0.000000 -0.011565 Rot= 1.000000 0.000000 0.000153 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70318360 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039620 -0.000000000 0.002505377 2 8 0.002021714 -0.000000000 -0.004874473 3 1 -0.002005622 0.000000000 0.002420098 4 1 0.000023528 0.000000000 -0.000051001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004874473 RMS 0.001915047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003146881 RMS 0.001519512 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 157 out of 501 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 R4 A1 R1 0.05683 R2 -0.01698 0.04072 R3 0.13209 -0.03779 0.67646 R4 -0.02559 0.01805 0.07777 0.60377 A1 -0.01009 0.00399 0.10528 0.00997 0.15992 A2 -0.03472 0.03519 -0.14696 -0.00033 -0.02505 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06087 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00763 0.01218 0.14078 0.56784 0.72123 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99958171D-05 EMin= 7.62753758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01458019 RMS(Int)= 0.00012446 Iteration 2 RMS(Cart)= 0.00011384 RMS(Int)= 0.00002781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002781 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.39572 -0.00250 0.00000 0.00000 -0.00000 9.39572 R2 8.02278 -0.00001 0.00000 0.02548 0.02553 8.04832 R3 1.83360 -0.00315 0.00000 -0.00639 -0.00635 1.82725 R4 1.82264 0.00000 0.00000 0.00005 0.00005 1.82269 A1 1.78731 -0.00010 0.00000 0.00011 0.00011 1.78742 A2 2.34417 -0.00000 0.00000 -0.01801 -0.01795 2.32622 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.024925 0.001800 NO RMS Displacement 0.014546 0.001200 NO Predicted change in Energy=-9.912867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.064325 0.000000 -1.355752 2 8 0 -0.143252 0.000000 3.615621 3 1 0 0.471638 -0.000000 2.869375 4 1 0 -1.002068 -0.000000 3.176594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.972000 0.000000 3 H 4.258985 0.966940 0.000000 4 H 4.628340 0.964525 1.505388 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.3978573 1.4291829 1.4246821 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.2700429628 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 off. Nuclear repulsion after empirical dispersion term = 47.2691727176 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008019 -0.000000 0.000469 Rot= 1.000000 -0.000000 -0.000211 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70319363 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040883 -0.000000000 0.002491695 2 8 0.000030066 -0.000000000 -0.002485879 3 1 0.000026001 0.000000000 -0.000006597 4 1 -0.000015185 0.000000000 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491695 RMS 0.001016188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850847 RMS 0.000811715 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 157 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-05 DEPred=-9.91D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 5.0454D-01 9.5558D-02 Trust test= 1.01D+00 RLast= 3.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05690 R2 -0.01646 0.03963 R3 0.13468 -0.03794 0.69632 R4 -0.02503 0.01751 0.08005 0.60377 A1 -0.00951 0.00352 0.10801 0.01007 0.16011 A2 -0.03505 0.03484 -0.15093 -0.00096 -0.02575 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06153 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.01218 0.14052 0.57026 0.74091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.47830791D-03 Quartic linear search produced a step of 0.01014. Iteration 1 RMS(Cart)= 0.00054677 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.39572 -0.00185 -0.00000 0.00000 0.00000 9.39572 R2 8.04832 -0.00063 0.00026 0.00061 0.00087 8.04918 R3 1.82725 -0.00048 -0.00006 -0.00000 -0.00007 1.82719 R4 1.82269 0.00001 0.00000 0.00000 0.00000 1.82269 A1 1.78742 0.00001 0.00000 -0.00000 -0.00000 1.78742 A2 2.32622 -0.00074 -0.00018 -0.00053 -0.00071 2.32552 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.260671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.972 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.259 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9669 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4117 -DE/DX = 0.0 ! ! A2 A(1,3,2) 133.2828 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00781632 RMS(Int)= 0.00434726 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00434724 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00434724 Iteration 1 RMS(Cart)= 0.00200942 RMS(Int)= 0.00111930 Iteration 2 RMS(Cart)= 0.00051727 RMS(Int)= 0.00122166 Iteration 3 RMS(Cart)= 0.00013323 RMS(Int)= 0.00127740 Iteration 4 RMS(Cart)= 0.00003432 RMS(Int)= 0.00129336 Iteration 5 RMS(Cart)= 0.00000884 RMS(Int)= 0.00129757 Iteration 6 RMS(Cart)= 0.00000228 RMS(Int)= 0.00129867 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00129895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.061691 0.000000 -1.364542 2 8 0 -0.142052 0.000000 3.618810 3 1 0 0.469651 -0.000000 2.865782 4 1 0 -1.003915 -0.000000 3.185787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.984000 0.000000 3 H 4.263563 0.970171 0.000000 4 H 4.646857 0.964529 1.507912 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.0472278 1.4222285 1.4177680 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.1624904846 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 off. Nuclear repulsion after empirical dispersion term = 47.1616242458 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003955 -0.000000 -0.011562 Rot= 1.000000 -0.000000 0.000150 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70312777 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039190 -0.000000000 0.002480465 2 8 0.002014274 -0.000000000 -0.004800524 3 1 -0.001999706 0.000000000 0.002369738 4 1 0.000024622 0.000000000 -0.000049679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800524 RMS 0.001890197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003109598 RMS 0.001501064 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 158 out of 501 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 R4 A1 R1 0.05690 R2 -0.01646 0.03963 R3 0.13468 -0.03794 0.69632 R4 -0.02503 0.01751 0.08005 0.60377 A1 -0.00951 0.00352 0.10801 0.01007 0.16011 A2 -0.03505 0.03484 -0.15093 -0.00096 -0.02575 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06153 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00743 0.01218 0.14052 0.57014 0.73968 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94447453D-05 EMin= 7.43445620D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01478974 RMS(Int)= 0.00012839 Iteration 2 RMS(Cart)= 0.00011726 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002853 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41839 -0.00247 0.00000 0.00000 -0.00000 9.41839 R2 8.05697 -0.00001 0.00000 0.02591 0.02596 8.08293 R3 1.83336 -0.00311 0.00000 -0.00630 -0.00626 1.82709 R4 1.82269 0.00000 0.00000 0.00005 0.00005 1.82275 A1 1.78742 -0.00010 0.00000 0.00011 0.00011 1.78753 A2 2.33443 -0.00001 0.00000 -0.01827 -0.01821 2.31622 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.025253 0.001800 NO RMS Displacement 0.014755 0.001200 NO Predicted change in Energy=-9.636135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.066734 -0.000000 -1.364246 2 8 0 -0.145984 -0.000000 3.619124 3 1 0 0.475580 0.000000 2.878536 4 1 0 -1.000869 0.000000 3.172424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.984000 0.000000 3 H 4.277301 0.966857 0.000000 4 H 4.631844 0.964557 1.505415 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 451.5935389 1.4223098 1.4178442 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.1768691977 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 off. Nuclear repulsion after empirical dispersion term = 47.1760037376 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008131 -0.000000 0.000447 Rot= 1.000000 -0.000000 -0.000209 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70313752 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040451 0.000000000 0.002467526 2 8 0.000029931 0.000000000 -0.002461882 3 1 0.000025364 -0.000000000 -0.000006305 4 1 -0.000014844 -0.000000000 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467526 RMS 0.001006354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836163 RMS 0.000804556 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 158 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.75D-06 DEPred=-9.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.6975D-02 Trust test= 1.01D+00 RLast= 3.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05697 R2 -0.01595 0.03855 R3 0.13729 -0.03810 0.71661 R4 -0.02448 0.01697 0.08234 0.60378 A1 -0.00894 0.00305 0.11077 0.01016 0.16030 A2 -0.03537 0.03449 -0.15493 -0.00160 -0.02645 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06219 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.01218 0.14028 0.57208 0.76038 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.28715569D-03 Quartic linear search produced a step of 0.01042. Iteration 1 RMS(Cart)= 0.00053776 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41839 -0.00184 -0.00000 0.00000 0.00000 9.41839 R2 8.08293 -0.00063 0.00027 0.00059 0.00086 8.08379 R3 1.82709 -0.00047 -0.00007 -0.00000 -0.00007 1.82703 R4 1.82275 0.00001 0.00000 0.00000 0.00000 1.82275 A1 1.78753 0.00001 0.00000 -0.00000 0.00000 1.78753 A2 2.31622 -0.00074 -0.00019 -0.00051 -0.00070 2.31553 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.044504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.984 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2773 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9669 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.418 -DE/DX = 0.0 ! ! A2 A(1,3,2) 132.7097 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00784163 RMS(Int)= 0.00433609 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00433607 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00433607 Iteration 1 RMS(Cart)= 0.00200565 RMS(Int)= 0.00111070 Iteration 2 RMS(Cart)= 0.00051366 RMS(Int)= 0.00121195 Iteration 3 RMS(Cart)= 0.00013162 RMS(Int)= 0.00126679 Iteration 4 RMS(Cart)= 0.00003373 RMS(Int)= 0.00128240 Iteration 5 RMS(Cart)= 0.00000865 RMS(Int)= 0.00128650 Iteration 6 RMS(Cart)= 0.00000222 RMS(Int)= 0.00128756 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00128783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.064099 0.000000 -1.373035 2 8 0 -0.144754 0.000000 3.622314 3 1 0 0.473612 -0.000000 2.874915 4 1 0 -1.002766 0.000000 3.181643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.996000 0.000000 3 H 4.281846 0.970042 0.000000 4 H 4.650397 0.964560 1.507904 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 451.2172231 1.4154063 1.4109803 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.0699400881 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 off. Nuclear repulsion after empirical dispersion term = 47.0690785828 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003966 0.000000 -0.011560 Rot= 1.000000 0.000000 0.000148 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70307249 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038724 -0.000000000 0.002456193 2 8 0.002006599 -0.000000000 -0.004727049 3 1 -0.001993881 0.000000000 0.002319208 4 1 0.000026006 0.000000000 -0.000048352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727049 RMS 0.001865546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072523 RMS 0.001482802 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 159 out of 501 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 R4 A1 R1 0.05697 R2 -0.01595 0.03855 R3 0.13729 -0.03810 0.71661 R4 -0.02448 0.01697 0.08234 0.60378 A1 -0.00894 0.00305 0.11077 0.01016 0.16030 A2 -0.03537 0.03449 -0.15493 -0.00160 -0.02645 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06219 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00724 0.01218 0.14028 0.57199 0.75910 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88920459D-05 EMin= 7.24477115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01497269 RMS(Int)= 0.00013190 Iteration 2 RMS(Cart)= 0.00012032 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44107 -0.00244 0.00000 0.00000 -0.00000 9.44107 R2 8.09152 -0.00002 0.00000 0.02630 0.02636 8.11787 R3 1.83311 -0.00307 0.00000 -0.00621 -0.00617 1.82694 R4 1.82275 -0.00000 0.00000 0.00006 0.00006 1.82281 A1 1.78753 -0.00010 0.00000 0.00011 0.00011 1.78765 A2 2.32448 -0.00002 0.00000 -0.01850 -0.01843 2.30605 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.025531 0.001800 NO RMS Displacement 0.014937 0.001200 NO Predicted change in Energy=-9.359082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.069193 0.000000 -1.372754 2 8 0 -0.148771 -0.000000 3.622612 3 1 0 0.479541 -0.000000 2.887848 4 1 0 -0.999584 0.000000 3.168133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 4.996000 0.000000 3 H 4.295793 0.966775 0.000000 4 H 4.635222 0.964590 1.505446 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 450.8061230 1.4154841 1.4110535 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 47.0841242609 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 off. Nuclear repulsion after empirical dispersion term = 47.0832635045 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008228 -0.000000 0.000419 Rot= 1.000000 -0.000000 -0.000208 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70308196 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039996 0.000000000 0.002443997 2 8 0.000030262 0.000000000 -0.002438950 3 1 0.000023978 -0.000000000 -0.000005592 4 1 -0.000014244 -0.000000000 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443997 RMS 0.000996867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822005 RMS 0.000797629 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 159 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.47D-06 DEPred=-9.36D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8253D-02 Trust test= 1.01D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05703 R2 -0.01544 0.03750 R3 0.13986 -0.03826 0.73705 R4 -0.02394 0.01645 0.08461 0.60379 A1 -0.00837 0.00259 0.11351 0.01026 0.16049 A2 -0.03568 0.03413 -0.15889 -0.00223 -0.02714 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06281 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00710 0.01218 0.14004 0.57354 0.78045 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.10198244D-03 Quartic linear search produced a step of 0.01063. Iteration 1 RMS(Cart)= 0.00052138 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44107 -0.00182 -0.00000 0.00000 0.00000 9.44107 R2 8.11787 -0.00062 0.00028 0.00056 0.00085 8.11872 R3 1.82694 -0.00046 -0.00007 -0.00000 -0.00007 1.82687 R4 1.82281 0.00001 0.00000 0.00000 0.00000 1.82281 A1 1.78765 0.00001 0.00000 0.00000 0.00000 1.78765 A2 2.30605 -0.00074 -0.00020 -0.00048 -0.00067 2.30537 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-7.538427D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.996 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2958 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9668 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4246 -DE/DX = 0.0 ! ! A2 A(1,3,2) 132.1267 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00786668 RMS(Int)= 0.00432477 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00432475 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00432475 Iteration 1 RMS(Cart)= 0.00200163 RMS(Int)= 0.00110203 Iteration 2 RMS(Cart)= 0.00050996 RMS(Int)= 0.00120216 Iteration 3 RMS(Cart)= 0.00012999 RMS(Int)= 0.00125609 Iteration 4 RMS(Cart)= 0.00003314 RMS(Int)= 0.00127136 Iteration 5 RMS(Cart)= 0.00000845 RMS(Int)= 0.00127535 Iteration 6 RMS(Cart)= 0.00000215 RMS(Int)= 0.00127637 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00127663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.066553 0.000000 -1.381542 2 8 0 -0.147508 -0.000000 3.625803 3 1 0 0.477589 -0.000000 2.884193 4 1 0 -1.001534 0.000000 3.177384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.008000 0.000000 3 H 4.300301 0.969914 0.000000 4 H 4.653815 0.964593 1.507900 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 450.4041472 1.4086311 1.4042393 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.9778174309 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 off. Nuclear repulsion after empirical dispersion term = 46.9769605783 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003981 0.000000 -0.011558 Rot= 1.000000 0.000000 0.000146 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70301772 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038240 0.000000000 0.002432557 2 8 0.001998743 -0.000000000 -0.004654317 3 1 -0.001988150 0.000000000 0.002268781 4 1 0.000027647 0.000000000 -0.000047020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654317 RMS 0.001841184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035815 RMS 0.001464791 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 160 out of 501 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 R4 A1 R1 0.05703 R2 -0.01544 0.03750 R3 0.13986 -0.03826 0.73705 R4 -0.02394 0.01645 0.08461 0.60379 A1 -0.00837 0.00259 0.11351 0.01026 0.16049 A2 -0.03568 0.03413 -0.15889 -0.00223 -0.02714 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06281 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00706 0.01218 0.14004 0.57347 0.77911 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83422277D-05 EMin= 7.06097894D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01512630 RMS(Int)= 0.00013492 Iteration 2 RMS(Cart)= 0.00012295 RMS(Int)= 0.00002952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002952 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46375 -0.00241 0.00000 0.00000 -0.00000 9.46375 R2 8.12639 -0.00003 0.00000 0.02666 0.02671 8.15310 R3 1.83287 -0.00304 0.00000 -0.00612 -0.00608 1.82679 R4 1.82282 -0.00000 0.00000 0.00006 0.00006 1.82287 A1 1.78765 -0.00010 0.00000 0.00012 0.00012 1.78777 A2 2.31436 -0.00002 0.00000 -0.01868 -0.01862 2.29574 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.025755 0.001800 NO RMS Displacement 0.015090 0.001200 NO Predicted change in Energy=-9.083989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.071690 0.000000 -1.381281 2 8 0 -0.151602 0.000000 3.626081 3 1 0 0.483499 -0.000000 2.897284 4 1 0 -0.998214 -0.000000 3.163755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.008000 0.000000 3 H 4.314436 0.966694 0.000000 4 H 4.638513 0.964623 1.505483 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 450.0403350 1.4087048 1.4043091 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.9918000239 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 off. Nuclear repulsion after empirical dispersion term = 46.9909438895 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008307 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000206 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70302691 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039534 -0.000000000 0.002421064 2 8 0.000030987 -0.000000000 -0.002416963 3 1 0.000021991 0.000000000 -0.000004541 4 1 -0.000013443 0.000000000 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421064 RMS 0.000987694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808316 RMS 0.000790911 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 160 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.19D-06 DEPred=-9.08D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.0454D-01 9.9372D-02 Trust test= 1.01D+00 RLast= 3.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05709 R2 -0.01495 0.03647 R3 0.14237 -0.03840 0.75741 R4 -0.02343 0.01594 0.08683 0.60380 A1 -0.00783 0.00216 0.11621 0.01035 0.16067 A2 -0.03596 0.03376 -0.16276 -0.00284 -0.02782 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06339 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01218 0.13982 0.57472 0.80077 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.92446552D-03 Quartic linear search produced a step of 0.01080. Iteration 1 RMS(Cart)= 0.00049995 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.46375 -0.00181 -0.00000 0.00000 0.00000 9.46375 R2 8.15310 -0.00061 0.00029 0.00053 0.00082 8.15392 R3 1.82679 -0.00045 -0.00007 -0.00000 -0.00007 1.82672 R4 1.82287 0.00001 0.00000 0.00000 0.00000 1.82288 A1 1.78777 0.00001 0.00000 0.00000 0.00000 1.78777 A2 2.29574 -0.00073 -0.00020 -0.00044 -0.00064 2.29510 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-4.363024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.008 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3144 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9667 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4316 -DE/DX = 0.0 ! ! A2 A(1,3,2) 131.5365 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00789136 RMS(Int)= 0.00431334 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00431332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00431332 Iteration 1 RMS(Cart)= 0.00199738 RMS(Int)= 0.00109332 Iteration 2 RMS(Cart)= 0.00050620 RMS(Int)= 0.00119233 Iteration 3 RMS(Cart)= 0.00012836 RMS(Int)= 0.00124536 Iteration 4 RMS(Cart)= 0.00003255 RMS(Int)= 0.00126029 Iteration 5 RMS(Cart)= 0.00000826 RMS(Int)= 0.00126417 Iteration 6 RMS(Cart)= 0.00000209 RMS(Int)= 0.00126515 Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00126541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.069044 0.000000 -1.390068 2 8 0 -0.150305 -0.000000 3.629274 3 1 0 0.481562 -0.000000 2.893591 4 1 0 -1.000220 0.000000 3.173041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.020000 0.000000 3 H 4.318900 0.969787 0.000000 4 H 4.657150 0.964626 1.507902 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 449.6126354 1.4019018 1.3975442 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.8861142841 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 off. Nuclear repulsion after empirical dispersion term = 46.8852620034 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003998 -0.000000 -0.011555 Rot= 1.000000 -0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70296345 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037756 -0.000000000 0.002409509 2 8 0.001990657 -0.000000000 -0.004582440 3 1 -0.001982359 0.000000000 0.002218611 4 1 0.000029458 0.000000000 -0.000045680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582440 RMS 0.001817131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002999457 RMS 0.001447029 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 161 out of 501 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 R4 A1 R1 0.05709 R2 -0.01495 0.03647 R3 0.14237 -0.03840 0.75741 R4 -0.02343 0.01594 0.08683 0.60380 A1 -0.00783 0.00216 0.11621 0.01035 0.16067 A2 -0.03596 0.03376 -0.16276 -0.00284 -0.02782 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06339 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00688 0.01218 0.13982 0.57465 0.79939 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.77995498D-05 EMin= 6.88477316D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01525095 RMS(Int)= 0.00013744 Iteration 2 RMS(Cart)= 0.00012514 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002977 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00238 0.00000 0.00000 -0.00000 9.48642 R2 8.16154 -0.00003 0.00000 0.02697 0.02703 8.18856 R3 1.83263 -0.00300 0.00000 -0.00603 -0.00599 1.82664 R4 1.82288 -0.00000 0.00000 0.00006 0.00006 1.82294 A1 1.78777 -0.00010 0.00000 0.00012 0.00012 1.78790 A2 2.30413 -0.00003 0.00000 -0.01883 -0.01876 2.28536 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002378 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.025924 0.001800 NO RMS Displacement 0.015214 0.001200 NO Predicted change in Energy=-8.812955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074212 -0.000000 -1.389830 2 8 0 -0.154465 -0.000000 3.629528 3 1 0 0.487435 0.000000 2.906818 4 1 0 -0.996765 0.000000 3.159322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.020000 0.000000 3 H 4.333202 0.966615 0.000000 4 H 4.641756 0.964656 1.505526 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 449.3002978 1.4019711 1.3976101 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.8998907660 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 off. Nuclear repulsion after empirical dispersion term = 46.8990391719 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.93D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008369 -0.000000 0.000343 Rot= 1.000000 -0.000000 -0.000204 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70297237 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000039087 0.000000000 0.002398649 2 8 0.000031914 0.000000000 -0.002395659 3 1 0.000019722 -0.000000000 -0.000003339 4 1 -0.000012549 -0.000000000 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398649 RMS 0.000978766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794994 RMS 0.000784365 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 161 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.92D-06 DEPred=-8.81D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 5.0454D-01 1.0033D-01 Trust test= 1.01D+00 RLast= 3.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05713 R2 -0.01447 0.03549 R3 0.14478 -0.03850 0.77751 R4 -0.02294 0.01547 0.08899 0.60381 A1 -0.00732 0.00174 0.11884 0.01045 0.16086 A2 -0.03621 0.03339 -0.16650 -0.00342 -0.02847 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06393 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.01218 0.13961 0.57566 0.82113 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.75509647D-03 Quartic linear search produced a step of 0.01093. Iteration 1 RMS(Cart)= 0.00047694 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00179 -0.00000 0.00000 0.00000 9.48642 R2 8.18856 -0.00060 0.00030 0.00050 0.00079 8.18936 R3 1.82664 -0.00044 -0.00007 -0.00000 -0.00007 1.82657 R4 1.82294 0.00001 0.00000 0.00000 0.00000 1.82294 A1 1.78790 0.00001 0.00000 0.00000 0.00001 1.78790 A2 2.28536 -0.00073 -0.00021 -0.00041 -0.00061 2.28475 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.444686D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.02 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3332 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9666 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.439 -DE/DX = 0.0 ! ! A2 A(1,3,2) 130.9417 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791555 RMS(Int)= 0.00430186 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00430184 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00430184 Iteration 1 RMS(Cart)= 0.00199292 RMS(Int)= 0.00108461 Iteration 2 RMS(Cart)= 0.00050239 RMS(Int)= 0.00118250 Iteration 3 RMS(Cart)= 0.00012671 RMS(Int)= 0.00123464 Iteration 4 RMS(Cart)= 0.00003196 RMS(Int)= 0.00124924 Iteration 5 RMS(Cart)= 0.00000806 RMS(Int)= 0.00125301 Iteration 6 RMS(Cart)= 0.00000203 RMS(Int)= 0.00125396 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00125420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.071560 0.000000 -1.398615 2 8 0 -0.153134 0.000000 3.632724 3 1 0 0.485514 -0.000000 2.903086 4 1 0 -0.998827 0.000000 3.168643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.032000 0.000000 3 H 4.337622 0.969661 0.000000 4 H 4.660437 0.964659 1.507909 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.8466486 1.3952177 1.3908942 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.7948249609 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 off. Nuclear repulsion after empirical dispersion term = 46.7939771708 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004016 0.000000 -0.011551 Rot= 1.000000 0.000000 0.000142 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70290966 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037295 -0.000000000 0.002386970 2 8 0.001982176 -0.000000000 -0.004511354 3 1 -0.001976189 0.000000000 0.002168712 4 1 0.000031308 0.000000000 -0.000044328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511354 RMS 0.001793319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002963229 RMS 0.001429443 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 162 out of 501 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 R4 A1 R1 0.05713 R2 -0.01447 0.03549 R3 0.14478 -0.03850 0.77751 R4 -0.02294 0.01547 0.08899 0.60381 A1 -0.00732 0.00174 0.11884 0.01045 0.16086 A2 -0.03621 0.03339 -0.16650 -0.00342 -0.02847 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06393 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00672 0.01218 0.13961 0.57561 0.81970 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72673886D-05 EMin= 6.71667486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01535070 RMS(Int)= 0.00013951 Iteration 2 RMS(Cart)= 0.00012695 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002989 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.50910 -0.00235 0.00000 0.00000 -0.00000 9.50910 R2 8.19692 -0.00004 0.00000 0.02725 0.02731 8.22422 R3 1.83239 -0.00296 0.00000 -0.00594 -0.00590 1.82649 R4 1.82294 -0.00001 0.00000 0.00006 0.00006 1.82300 A1 1.78790 -0.00010 0.00000 0.00013 0.00013 1.78803 A2 2.29381 -0.00004 0.00000 -0.01894 -0.01888 2.27493 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.026048 0.001800 NO RMS Displacement 0.015314 0.001200 NO Predicted change in Energy=-8.547579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076750 0.000000 -1.398404 2 8 0 -0.157352 0.000000 3.632950 3 1 0 0.491335 -0.000000 2.916432 4 1 0 -0.995240 0.000000 3.154859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.032000 0.000000 3 H 4.352072 0.966536 0.000000 4 H 4.644979 0.964690 1.505573 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.5892124 1.3952822 1.3909558 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.8083933278 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 off. Nuclear repulsion after empirical dispersion term = 46.8075461924 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008417 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000201 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70291832 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038673 -0.000000000 0.002376654 2 8 0.000032749 -0.000000000 -0.002374662 3 1 0.000017634 0.000000000 -0.000002260 4 1 -0.000011709 0.000000000 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376654 RMS 0.000969988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781903 RMS 0.000777935 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 162 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.65D-06 DEPred=-8.55D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 5.0454D-01 1.0115D-01 Trust test= 1.01D+00 RLast= 3.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05716 R2 -0.01400 0.03453 R3 0.14710 -0.03857 0.79735 R4 -0.02247 0.01502 0.09109 0.60383 A1 -0.00683 0.00135 0.12141 0.01054 0.16103 A2 -0.03643 0.03300 -0.17013 -0.00399 -0.02910 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06443 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.13941 0.57644 0.84144 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59305628D-03 Quartic linear search produced a step of 0.01103. Iteration 1 RMS(Cart)= 0.00045620 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.50910 -0.00178 -0.00000 0.00000 0.00000 9.50910 R2 8.22422 -0.00059 0.00030 0.00046 0.00077 8.22499 R3 1.82649 -0.00043 -0.00007 -0.00000 -0.00007 1.82642 R4 1.82300 0.00001 0.00000 0.00000 0.00000 1.82300 A1 1.78803 0.00001 0.00000 0.00001 0.00001 1.78804 A2 2.27493 -0.00073 -0.00021 -0.00038 -0.00059 2.27435 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-8.042896D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.032 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3521 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9665 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4468 -DE/DX = 0.0 ! ! A2 A(1,3,2) 130.3441 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793919 RMS(Int)= 0.00429035 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00429033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00429033 Iteration 1 RMS(Cart)= 0.00198826 RMS(Int)= 0.00107594 Iteration 2 RMS(Cart)= 0.00049855 RMS(Int)= 0.00117272 Iteration 3 RMS(Cart)= 0.00012507 RMS(Int)= 0.00122398 Iteration 4 RMS(Cart)= 0.00003138 RMS(Int)= 0.00123824 Iteration 5 RMS(Cart)= 0.00000787 RMS(Int)= 0.00124190 Iteration 6 RMS(Cart)= 0.00000198 RMS(Int)= 0.00124283 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.00124306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074094 0.000000 -1.407185 2 8 0 -0.155987 -0.000000 3.636150 3 1 0 0.489433 -0.000000 2.912662 4 1 0 -0.997359 0.000000 3.164212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.044000 0.000000 3 H 4.356449 0.969536 0.000000 4 H 4.663699 0.964693 1.507921 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.1091823 1.3885781 1.3842885 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.7039462514 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 off. Nuclear repulsion after empirical dispersion term = 46.7031028714 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004032 -0.000000 -0.011546 Rot= 1.000000 -0.000000 0.000140 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70285636 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036873 0.000000000 0.002364838 2 8 0.001973032 -0.000000000 -0.004440842 3 1 -0.001969201 0.000000000 0.002118965 4 1 0.000033042 -0.000000000 -0.000042961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440842 RMS 0.001769615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926751 RMS 0.001411898 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 163 out of 501 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 R4 A1 R1 0.05716 R2 -0.01400 0.03453 R3 0.14710 -0.03857 0.79735 R4 -0.02247 0.01502 0.09109 0.60383 A1 -0.00683 0.00135 0.12141 0.01054 0.16103 A2 -0.03643 0.03300 -0.17013 -0.00399 -0.02910 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06443 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00656 0.01218 0.13941 0.57640 0.83997 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67477567D-05 EMin= 6.55590088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01543285 RMS(Int)= 0.00014126 Iteration 2 RMS(Cart)= 0.00012848 RMS(Int)= 0.00002992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002992 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.53178 -0.00232 0.00000 0.00000 -0.00000 9.53178 R2 8.23249 -0.00005 0.00000 0.02751 0.02756 8.26005 R3 1.83216 -0.00293 0.00000 -0.00586 -0.00582 1.82634 R4 1.82301 -0.00001 0.00000 0.00006 0.00006 1.82306 A1 1.78804 -0.00010 0.00000 0.00014 0.00014 1.78818 A2 2.28344 -0.00005 0.00000 -0.01903 -0.01897 2.26448 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.026138 0.001800 NO RMS Displacement 0.015396 0.001200 NO Predicted change in Energy=-8.288731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079300 0.000000 -1.407003 2 8 0 -0.160256 -0.000000 3.636347 3 1 0 0.495189 0.000000 2.926113 4 1 0 -0.993639 0.000000 3.150380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.044000 0.000000 3 H 4.371033 0.966458 0.000000 4 H 4.648199 0.964723 1.505625 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 447.9091703 1.3886375 1.3843456 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.7173065599 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 off. Nuclear repulsion after empirical dispersion term = 46.7164638025 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008454 -0.000000 0.000247 Rot= 1.000000 -0.000000 -0.000199 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70286475 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038308 0.000000000 0.002354975 2 8 0.000033147 0.000000000 -0.002353568 3 1 0.000016242 -0.000000000 -0.000001602 4 1 -0.000011081 -0.000000000 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354975 RMS 0.000961255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001768907 RMS 0.000771564 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 163 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.39D-06 DEPred=-8.29D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0187D-01 Trust test= 1.01D+00 RLast= 3.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05719 R2 -0.01355 0.03361 R3 0.14936 -0.03862 0.81712 R4 -0.02202 0.01459 0.09314 0.60384 A1 -0.00635 0.00097 0.12394 0.01063 0.16121 A2 -0.03664 0.03262 -0.17367 -0.00454 -0.02971 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06489 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01218 0.13923 0.57709 0.86184 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.43634410D-03 Quartic linear search produced a step of 0.01112. Iteration 1 RMS(Cart)= 0.00044123 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.53178 -0.00177 -0.00000 0.00000 0.00000 9.53178 R2 8.26005 -0.00058 0.00031 0.00044 0.00075 8.26080 R3 1.82634 -0.00043 -0.00006 -0.00000 -0.00007 1.82628 R4 1.82306 0.00001 0.00000 0.00000 0.00000 1.82307 A1 1.78818 0.00001 0.00000 0.00001 0.00001 1.78819 A2 2.26448 -0.00072 -0.00021 -0.00036 -0.00057 2.26391 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.165476D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.044 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.371 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9665 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.455 -DE/DX = 0.0 ! ! A2 A(1,3,2) 129.7451 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796224 RMS(Int)= 0.00427885 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00427883 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00427883 Iteration 1 RMS(Cart)= 0.00198343 RMS(Int)= 0.00106732 Iteration 2 RMS(Cart)= 0.00049468 RMS(Int)= 0.00116299 Iteration 3 RMS(Cart)= 0.00012344 RMS(Int)= 0.00121338 Iteration 4 RMS(Cart)= 0.00003081 RMS(Int)= 0.00122732 Iteration 5 RMS(Cart)= 0.00000769 RMS(Int)= 0.00123088 Iteration 6 RMS(Cart)= 0.00000192 RMS(Int)= 0.00123177 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00123200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076642 0.000000 -1.415780 2 8 0 -0.158860 0.000000 3.639551 3 1 0 0.493310 -0.000000 2.922311 4 1 0 -0.995815 0.000000 3.159757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.056000 0.000000 3 H 4.375372 0.969412 0.000000 4 H 4.666950 0.964726 1.507937 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 447.4021261 1.3819823 1.3777267 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.6134768655 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 off. Nuclear repulsion after empirical dispersion term = 46.6126378155 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004044 0.000000 -0.011538 Rot= 1.000000 0.000000 0.000137 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70280354 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036506 -0.000000000 0.002343014 2 8 0.001962906 -0.000000000 -0.004370597 3 1 -0.001960917 0.000000000 0.002069161 4 1 0.000034517 0.000000000 -0.000041578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004370597 RMS 0.001745845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889555 RMS 0.001394231 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 164 out of 501 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 R4 A1 R1 0.05719 R2 -0.01355 0.03361 R3 0.14936 -0.03862 0.81712 R4 -0.02202 0.01459 0.09314 0.60384 A1 -0.00635 0.00097 0.12394 0.01063 0.16121 A2 -0.03664 0.03262 -0.17367 -0.00454 -0.02971 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06489 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00640 0.01218 0.13923 0.57706 0.86034 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62410553D-05 EMin= 6.40048567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01550680 RMS(Int)= 0.00014287 Iteration 2 RMS(Cart)= 0.00012988 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002989 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.55445 -0.00229 0.00000 0.00000 -0.00000 9.55445 R2 8.26825 -0.00005 0.00000 0.02775 0.02780 8.29606 R3 1.83192 -0.00289 0.00000 -0.00577 -0.00573 1.82619 R4 1.82307 -0.00001 0.00000 0.00006 0.00006 1.82313 A1 1.78819 -0.00010 0.00000 0.00014 0.00014 1.78833 A2 2.27304 -0.00006 0.00000 -0.01911 -0.01904 2.25400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.026211 0.001800 NO RMS Displacement 0.015470 0.001200 NO Predicted change in Energy=-8.036454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081861 0.000000 -1.415627 2 8 0 -0.163178 0.000000 3.639718 3 1 0 0.498996 -0.000000 2.935860 4 1 0 -0.991964 -0.000000 3.145887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.056000 0.000000 3 H 4.390084 0.966380 0.000000 4 H 4.651419 0.964757 1.505680 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 447.2611481 1.3820365 1.3777792 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.6266303381 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 off. Nuclear repulsion after empirical dispersion term = 46.6257918787 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008486 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000196 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70281168 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000038001 -0.000000000 0.002333525 2 8 0.000032792 -0.000000000 -0.002332024 3 1 0.000016007 0.000000000 -0.000001620 4 1 -0.000010798 0.000000000 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333525 RMS 0.000952478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001755888 RMS 0.000765204 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 164 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.14D-06 DEPred=-8.04D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.0454D-01 1.0255D-01 Trust test= 1.01D+00 RLast= 3.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05724 R2 -0.01311 0.03271 R3 0.15165 -0.03868 0.83718 R4 -0.02158 0.01416 0.09520 0.60386 A1 -0.00588 0.00060 0.12648 0.01072 0.16138 A2 -0.03685 0.03223 -0.17723 -0.00509 -0.03032 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06535 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01218 0.13905 0.57765 0.88268 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.28211114D-03 Quartic linear search produced a step of 0.01118. Iteration 1 RMS(Cart)= 0.00043461 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.55445 -0.00176 -0.00000 0.00000 0.00000 9.55446 R2 8.29606 -0.00057 0.00031 0.00043 0.00074 8.29680 R3 1.82619 -0.00042 -0.00006 -0.00000 -0.00007 1.82613 R4 1.82313 0.00001 0.00000 0.00000 0.00000 1.82313 A1 1.78833 0.00001 0.00000 0.00001 0.00001 1.78834 A2 2.25400 -0.00072 -0.00021 -0.00034 -0.00056 2.25344 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.574763D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.056 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3901 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9664 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4636 -DE/DX = 0.0 ! ! A2 A(1,3,2) 129.1446 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798471 RMS(Int)= 0.00426736 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00426734 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00426734 Iteration 1 RMS(Cart)= 0.00197842 RMS(Int)= 0.00105875 Iteration 2 RMS(Cart)= 0.00049079 RMS(Int)= 0.00115332 Iteration 3 RMS(Cart)= 0.00012181 RMS(Int)= 0.00120286 Iteration 4 RMS(Cart)= 0.00003024 RMS(Int)= 0.00121648 Iteration 5 RMS(Cart)= 0.00000751 RMS(Int)= 0.00121994 Iteration 6 RMS(Cart)= 0.00000186 RMS(Int)= 0.00122080 Iteration 7 RMS(Cart)= 0.00000046 RMS(Int)= 0.00122102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079204 0.000000 -1.424400 2 8 0 -0.161753 0.000000 3.642927 3 1 0 0.497145 -0.000000 2.932032 4 1 0 -0.994195 -0.000000 3.155279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.068000 0.000000 3 H 4.394392 0.969288 0.000000 4 H 4.670189 0.964760 1.507957 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.7263023 1.3754301 1.3712082 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.5234165490 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 off. Nuclear repulsion after empirical dispersion term = 46.5225817499 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004051 0.000000 -0.011529 Rot= 1.000000 0.000000 0.000135 -0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70275119 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036203 -0.000000000 0.002321409 2 8 0.001951483 -0.000000000 -0.004300284 3 1 -0.001950907 0.000000000 0.002019057 4 1 0.000035627 0.000000000 -0.000040182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300284 RMS 0.001721833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851182 RMS 0.001376279 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 165 out of 501 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 R4 A1 R1 0.05724 R2 -0.01311 0.03271 R3 0.15165 -0.03868 0.83718 R4 -0.02158 0.01416 0.09520 0.60386 A1 -0.00588 0.00060 0.12648 0.01072 0.16138 A2 -0.03685 0.03223 -0.17723 -0.00509 -0.03032 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06535 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00625 0.01218 0.13905 0.57762 0.88115 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57463198D-05 EMin= 6.24760951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01558275 RMS(Int)= 0.00014452 Iteration 2 RMS(Cart)= 0.00013132 RMS(Int)= 0.00002985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002985 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.57713 -0.00226 0.00000 0.00000 -0.00000 9.57713 R2 8.30420 -0.00006 0.00000 0.02800 0.02805 8.33225 R3 1.83169 -0.00285 0.00000 -0.00568 -0.00564 1.82604 R4 1.82313 -0.00001 0.00000 0.00006 0.00006 1.82319 A1 1.78834 -0.00010 0.00000 0.00015 0.00015 1.78848 A2 2.26260 -0.00006 0.00000 -0.01919 -0.01912 2.24348 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.026284 0.001800 NO RMS Displacement 0.015545 0.001200 NO Predicted change in Energy=-7.790111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084437 0.000000 -1.424278 2 8 0 -0.166120 0.000000 3.643063 3 1 0 0.502759 -0.000000 2.945683 4 1 0 -0.990209 -0.000000 3.141370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.068000 0.000000 3 H 4.409236 0.966301 0.000000 4 H 4.654628 0.964790 1.505738 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.6451832 1.3754790 1.3712561 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.5363645651 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 off. Nuclear repulsion after empirical dispersion term = 46.5355303249 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008519 -0.000000 0.000140 Rot= 1.000000 -0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70275908 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037757 -0.000000000 0.002312234 2 8 0.000031450 -0.000000000 -0.002309800 3 1 0.000017252 0.000000000 -0.000002465 4 1 -0.000010946 0.000000000 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312234 RMS 0.000943594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742771 RMS 0.000758820 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 165 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.89D-06 DEPred=-7.79D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 5.0454D-01 1.0324D-01 Trust test= 1.01D+00 RLast= 3.44D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05730 R2 -0.01269 0.03182 R3 0.15404 -0.03878 0.85805 R4 -0.02114 0.01374 0.09732 0.60389 A1 -0.00541 0.00022 0.12910 0.01082 0.16156 A2 -0.03708 0.03185 -0.18091 -0.00565 -0.03094 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.06582 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00613 0.01218 0.13888 0.57815 0.90445 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.12700521D-03 Quartic linear search produced a step of 0.01124. Iteration 1 RMS(Cart)= 0.00043811 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.57713 -0.00174 -0.00000 0.00000 0.00000 9.57713 R2 8.33225 -0.00056 0.00032 0.00044 0.00075 8.33300 R3 1.82604 -0.00040 -0.00006 -0.00000 -0.00007 1.82598 R4 1.82319 0.00001 0.00000 0.00000 0.00000 1.82319 A1 1.78848 0.00001 0.00000 0.00001 0.00001 1.78849 A2 2.24348 -0.00072 -0.00021 -0.00035 -0.00056 2.24292 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.989883D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.068 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4092 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9663 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4725 -DE/DX = 0.0 ! ! A2 A(1,3,2) 128.542 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800660 RMS(Int)= 0.00425586 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00425584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00425584 Iteration 1 RMS(Cart)= 0.00197324 RMS(Int)= 0.00105022 Iteration 2 RMS(Cart)= 0.00048688 RMS(Int)= 0.00114371 Iteration 3 RMS(Cart)= 0.00012019 RMS(Int)= 0.00119239 Iteration 4 RMS(Cart)= 0.00002967 RMS(Int)= 0.00120570 Iteration 5 RMS(Cart)= 0.00000733 RMS(Int)= 0.00120907 Iteration 6 RMS(Cart)= 0.00000181 RMS(Int)= 0.00120990 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.00121011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081784 0.000000 -1.433045 2 8 0 -0.164670 -0.000000 3.646279 3 1 0 0.500941 -0.000000 2.941837 4 1 0 -0.992494 0.000000 3.150767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.080000 0.000000 3 H 4.413521 0.969163 0.000000 4 H 4.673406 0.964793 1.507979 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.0816595 1.3689209 1.3647329 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.4337654366 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 off. Nuclear repulsion after empirical dispersion term = 46.4329348105 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004052 -0.000000 -0.011519 Rot= 1.000000 -0.000000 0.000133 0.000000 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70269933 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035967 0.000000000 0.002299953 2 8 0.001938485 0.000000000 -0.004229585 3 1 -0.001938828 -0.000000000 0.001968406 4 1 0.000036311 -0.000000000 -0.000038774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229585 RMS 0.001697417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811227 RMS 0.001357902 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 166 out of 501 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 R4 A1 R1 0.05730 R2 -0.01269 0.03182 R3 0.15404 -0.03878 0.85805 R4 -0.02114 0.01374 0.09732 0.60389 A1 -0.00541 0.00022 0.12910 0.01082 0.16156 A2 -0.03708 0.03185 -0.18091 -0.00565 -0.03094 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.06582 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00609 0.01218 0.13888 0.57812 0.90290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52616892D-05 EMin= 6.09394249D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01567079 RMS(Int)= 0.00014642 Iteration 2 RMS(Cart)= 0.00013297 RMS(Int)= 0.00002987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002987 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00223 0.00000 0.00000 -0.00000 9.59981 R2 8.34035 -0.00007 0.00000 0.02827 0.02832 8.36867 R3 1.83145 -0.00281 0.00000 -0.00560 -0.00556 1.82589 R4 1.82319 -0.00001 0.00000 0.00006 0.00006 1.82325 A1 1.78849 -0.00009 0.00000 0.00015 0.00015 1.78864 A2 2.25211 -0.00007 0.00000 -0.01928 -0.01921 2.23290 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.026374 0.001800 NO RMS Displacement 0.015633 0.001200 NO Predicted change in Energy=-7.548634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087036 0.000000 -1.432954 2 8 0 -0.169089 0.000000 3.646383 3 1 0 0.506486 -0.000000 2.955600 4 1 0 -0.988368 -0.000000 3.136810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.080000 0.000000 3 H 4.428507 0.966221 0.000000 4 H 4.657805 0.964823 1.505798 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.0606628 1.3689647 1.3647762 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.4465087283 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 off. Nuclear repulsion after empirical dispersion term = 46.4456786300 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008559 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000191 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70270697 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037575 -0.000000000 0.002291050 2 8 0.000028971 -0.000000000 -0.002286775 3 1 0.000020169 0.000000000 -0.000004200 4 1 -0.000011565 0.000000000 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291050 RMS 0.000934570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729514 RMS 0.000752397 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 166 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.64D-06 DEPred=-7.55D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.0454D-01 1.0402D-01 Trust test= 1.01D+00 RLast= 3.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05742 R2 -0.01230 0.03093 R3 0.15666 -0.03897 0.88034 R4 -0.02068 0.01330 0.09958 0.60391 A1 -0.00491 -0.00017 0.13187 0.01093 0.16175 A2 -0.03736 0.03149 -0.18485 -0.00624 -0.03160 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06634 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.01218 0.13870 0.57859 0.92778 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.96746843D-03 Quartic linear search produced a step of 0.01131. Iteration 1 RMS(Cart)= 0.00045286 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00173 -0.00000 0.00000 0.00000 9.59981 R2 8.36867 -0.00056 0.00032 0.00046 0.00078 8.36945 R3 1.82589 -0.00039 -0.00006 -0.00000 -0.00006 1.82583 R4 1.82325 0.00001 0.00000 0.00000 0.00000 1.82325 A1 1.78864 0.00001 0.00000 0.00001 0.00001 1.78865 A2 2.23290 -0.00071 -0.00022 -0.00036 -0.00058 2.23232 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-2.775661D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.08 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4285 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9662 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4817 -DE/DX = 0.0 ! ! A2 A(1,3,2) 127.9355 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00802799 RMS(Int)= 0.00424433 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00424431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00424431 Iteration 1 RMS(Cart)= 0.00196787 RMS(Int)= 0.00104171 Iteration 2 RMS(Cart)= 0.00048293 RMS(Int)= 0.00113412 Iteration 3 RMS(Cart)= 0.00011857 RMS(Int)= 0.00118196 Iteration 4 RMS(Cart)= 0.00002912 RMS(Int)= 0.00119497 Iteration 5 RMS(Cart)= 0.00000715 RMS(Int)= 0.00119824 Iteration 6 RMS(Cart)= 0.00000176 RMS(Int)= 0.00119904 Iteration 7 RMS(Cart)= 0.00000043 RMS(Int)= 0.00119924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084391 0.000000 -1.441714 2 8 0 -0.167619 -0.000000 3.649606 3 1 0 0.504708 -0.000000 2.951746 4 1 0 -0.990705 0.000000 3.146200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.092000 0.000000 3 H 4.432779 0.969036 0.000000 4 H 4.676576 0.964826 1.508004 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.4675540 1.3624546 1.3583003 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.3445236575 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 off. Nuclear repulsion after empirical dispersion term = 46.3436971280 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004046 -0.000000 -0.011506 Rot= 1.000000 -0.000000 0.000130 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70264795 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035797 0.000000000 0.002278595 2 8 0.001923667 0.000000000 -0.004158193 3 1 -0.001924417 -0.000000000 0.001916958 4 1 0.000036547 -0.000000000 -0.000037360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158193 RMS 0.001672453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769336 RMS 0.001338979 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 167 out of 501 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 R4 A1 R1 0.05742 R2 -0.01230 0.03093 R3 0.15666 -0.03897 0.88034 R4 -0.02068 0.01330 0.09958 0.60391 A1 -0.00491 -0.00017 0.13187 0.01093 0.16175 A2 -0.03736 0.03149 -0.18485 -0.00624 -0.03160 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06634 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00594 0.01218 0.13870 0.57857 0.92621 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.47848944D-05 EMin= 5.93594222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01578052 RMS(Int)= 0.00014874 Iteration 2 RMS(Cart)= 0.00013500 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002998 Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.62249 -0.00220 0.00000 0.00000 -0.00000 9.62248 R2 8.37674 -0.00007 0.00000 0.02858 0.02863 8.40537 R3 1.83121 -0.00277 0.00000 -0.00551 -0.00547 1.82574 R4 1.82326 -0.00001 0.00000 0.00006 0.00006 1.82331 A1 1.78865 -0.00009 0.00000 0.00016 0.00016 1.78881 A2 2.24154 -0.00008 0.00000 -0.01940 -0.01933 2.22220 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.026498 0.001800 NO RMS Displacement 0.015743 0.001200 NO Predicted change in Energy=-7.310769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089668 0.000000 -1.441655 2 8 0 -0.172097 -0.000000 3.649677 3 1 0 0.510190 -0.000000 2.965638 4 1 0 -0.986432 0.000000 3.132178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.092000 0.000000 3 H 4.447928 0.966140 0.000000 4 H 4.660916 0.964856 1.505860 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.5066565 1.3624932 1.3583390 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.3570618134 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 off. Nuclear repulsion after empirical dispersion term = 46.3562357809 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008611 -0.000000 0.000029 Rot= 1.000000 -0.000000 -0.000189 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70265535 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037451 0.000000000 0.002269942 2 8 0.000025248 0.000000000 -0.002262888 3 1 0.000024863 -0.000000000 -0.000006848 4 1 -0.000012660 -0.000000000 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269942 RMS 0.000925390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716100 RMS 0.000745928 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 167 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.40D-06 DEPred=-7.31D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.0454D-01 1.0493D-01 Trust test= 1.01D+00 RLast= 3.50D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05759 R2 -0.01194 0.03005 R3 0.15962 -0.03929 0.90478 R4 -0.02018 0.01283 0.10203 0.60394 A1 -0.00437 -0.00060 0.13491 0.01104 0.16196 A2 -0.03771 0.03114 -0.18922 -0.00688 -0.03232 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06694 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.01218 0.13852 0.57900 0.95342 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.80017886D-03 Quartic linear search produced a step of 0.01142. Iteration 1 RMS(Cart)= 0.00047874 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.62248 -0.00172 -0.00000 0.00000 0.00000 9.62249 R2 8.40537 -0.00055 0.00033 0.00050 0.00083 8.40620 R3 1.82574 -0.00038 -0.00006 -0.00000 -0.00006 1.82567 R4 1.82331 0.00001 0.00000 0.00000 0.00000 1.82332 A1 1.78881 0.00001 0.00000 0.00001 0.00001 1.78882 A2 2.22220 -0.00071 -0.00022 -0.00039 -0.00061 2.22159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-2.776848D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.092 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4479 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9661 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4911 -DE/DX = 0.0 ! ! A2 A(1,3,2) 127.3228 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00804892 RMS(Int)= 0.00423273 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00423271 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00423271 Iteration 1 RMS(Cart)= 0.00196230 RMS(Int)= 0.00103319 Iteration 2 RMS(Cart)= 0.00047894 RMS(Int)= 0.00112452 Iteration 3 RMS(Cart)= 0.00011695 RMS(Int)= 0.00117154 Iteration 4 RMS(Cart)= 0.00002856 RMS(Int)= 0.00118425 Iteration 5 RMS(Cart)= 0.00000698 RMS(Int)= 0.00118742 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00118820 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00118839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087036 0.000000 -1.450407 2 8 0 -0.170610 0.000000 3.652908 3 1 0 0.508458 -0.000000 2.961786 4 1 0 -0.988819 0.000000 3.141551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.104000 0.000000 3 H 4.452198 0.968908 0.000000 4 H 4.679668 0.964859 1.508030 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.8830535 1.3560309 1.3519102 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.2556907014 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 off. Nuclear repulsion after empirical dispersion term = 46.2548681932 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004033 0.000000 -0.011493 Rot= 1.000000 0.000000 0.000128 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70259706 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035686 -0.000000000 0.002257304 2 8 0.001906841 -0.000000000 -0.004085847 3 1 -0.001907511 0.000000000 0.001864489 4 1 0.000036356 0.000000000 -0.000035946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085847 RMS 0.001646826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725240 RMS 0.001319418 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 168 out of 501 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 R4 A1 R1 0.05759 R2 -0.01194 0.03005 R3 0.15962 -0.03929 0.90478 R4 -0.02018 0.01283 0.10203 0.60394 A1 -0.00437 -0.00060 0.13491 0.01104 0.16196 A2 -0.03771 0.03114 -0.18922 -0.00688 -0.03232 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06694 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00577 0.01218 0.13852 0.57898 0.95183 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43132464D-05 EMin= 5.77029030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01591973 RMS(Int)= 0.00015167 Iteration 2 RMS(Cart)= 0.00013755 RMS(Int)= 0.00003021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003021 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.64516 -0.00218 0.00000 0.00000 -0.00000 9.64516 R2 8.41343 -0.00008 0.00000 0.02894 0.02899 8.44242 R3 1.83097 -0.00273 0.00000 -0.00543 -0.00539 1.82558 R4 1.82332 -0.00001 0.00000 0.00006 0.00006 1.82338 A1 1.78882 -0.00009 0.00000 0.00016 0.00016 1.78898 A2 2.23084 -0.00010 0.00000 -0.01956 -0.01949 2.21134 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.026667 0.001800 NO RMS Displacement 0.015882 0.001200 NO Predicted change in Energy=-7.075090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092348 0.000000 -1.450381 2 8 0 -0.175158 -0.000000 3.652947 3 1 0 0.513886 -0.000000 2.975833 4 1 0 -0.984387 0.000000 3.127439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.104000 0.000000 3 H 4.467537 0.966057 0.000000 4 H 4.663922 0.964889 1.505924 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.9822329 1.3560643 1.3519444 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.2680214675 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 off. Nuclear repulsion after empirical dispersion term = 46.2671994263 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008679 -0.000000 -0.000028 Rot= 1.000000 -0.000000 -0.000187 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70260423 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037376 0.000000000 0.002248917 2 8 0.000020259 0.000000000 -0.002238162 3 1 0.000031298 -0.000000000 -0.000010393 4 1 -0.000014181 -0.000000000 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248917 RMS 0.000916065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702538 RMS 0.000739422 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 168 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.17D-06 DEPred=-7.08D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D-01 1.0603D-01 Trust test= 1.01D+00 RLast= 3.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05786 R2 -0.01162 0.02915 R3 0.16304 -0.03981 0.93211 R4 -0.01964 0.01231 0.10477 0.60398 A1 -0.00377 -0.00107 0.13829 0.01117 0.16219 A2 -0.03815 0.03082 -0.19415 -0.00758 -0.03311 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06764 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.01218 0.13832 0.57937 0.98214 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.62282878D-03 Quartic linear search produced a step of 0.01151. Iteration 1 RMS(Cart)= 0.00051295 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.64516 -0.00170 -0.00000 0.00000 0.00000 9.64516 R2 8.44242 -0.00054 0.00033 0.00056 0.00090 8.44332 R3 1.82558 -0.00036 -0.00006 -0.00000 -0.00006 1.82552 R4 1.82338 0.00001 0.00000 0.00000 0.00000 1.82338 A1 1.78898 0.00001 0.00000 0.00001 0.00001 1.78899 A2 2.21134 -0.00071 -0.00022 -0.00043 -0.00065 2.21069 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-7.292969D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.104 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4675 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9661 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5009 -DE/DX = 0.0 ! ! A2 A(1,3,2) 126.7007 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00806947 RMS(Int)= 0.00422102 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00422099 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00422099 Iteration 1 RMS(Cart)= 0.00195651 RMS(Int)= 0.00102464 Iteration 2 RMS(Cart)= 0.00047489 RMS(Int)= 0.00111489 Iteration 3 RMS(Cart)= 0.00011532 RMS(Int)= 0.00116108 Iteration 4 RMS(Cart)= 0.00002801 RMS(Int)= 0.00117349 Iteration 5 RMS(Cart)= 0.00000680 RMS(Int)= 0.00117657 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00117732 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00117750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089732 0.000000 -1.459124 2 8 0 -0.173657 -0.000000 3.656187 3 1 0 0.512204 -0.000000 2.971990 4 1 0 -0.986823 0.000000 3.136785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.116000 0.000000 3 H 4.471812 0.968778 0.000000 4 H 4.682644 0.964892 1.508058 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.3272568 1.3496494 1.3455623 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.1672639555 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 off. Nuclear repulsion after empirical dispersion term = 46.1664453951 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004015 -0.000000 -0.011478 Rot= 1.000000 -0.000000 0.000125 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70254667 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035627 0.000000000 0.002236086 2 8 0.001887972 0.000000000 -0.004012443 3 1 -0.001888173 -0.000000000 0.001810892 4 1 0.000035827 -0.000000000 -0.000034535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012443 RMS 0.001620506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678899 RMS 0.001299212 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 169 out of 501 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 R4 A1 R1 0.05786 R2 -0.01162 0.02915 R3 0.16304 -0.03981 0.93211 R4 -0.01964 0.01231 0.10477 0.60398 A1 -0.00377 -0.00107 0.13829 0.01117 0.16219 A2 -0.03815 0.03082 -0.19415 -0.00758 -0.03311 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06764 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00559 0.01218 0.13832 0.57936 0.98053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38435926D-05 EMin= 5.59466117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01609179 RMS(Int)= 0.00015528 Iteration 2 RMS(Cart)= 0.00014069 RMS(Int)= 0.00003058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003058 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66784 -0.00215 0.00000 0.00000 -0.00000 9.66784 R2 8.45050 -0.00009 0.00000 0.02935 0.02941 8.47991 R3 1.83073 -0.00268 0.00000 -0.00534 -0.00530 1.82542 R4 1.82338 -0.00001 0.00000 0.00006 0.00006 1.82344 A1 1.78899 -0.00009 0.00000 0.00016 0.00016 1.78915 A2 2.21996 -0.00011 0.00000 -0.01976 -0.01969 2.20027 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.026890 0.001800 NO RMS Displacement 0.016054 0.001200 NO Predicted change in Energy=-6.840003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095089 0.000000 -1.459131 2 8 0 -0.178286 0.000000 3.656192 3 1 0 0.517587 -0.000000 2.986220 4 1 0 -0.982220 -0.000000 3.122558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.116000 0.000000 3 H 4.487373 0.965972 0.000000 4 H 4.666784 0.964922 1.505991 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.4867895 1.3496777 1.3455919 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.1793821519 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 off. Nuclear repulsion after empirical dispersion term = 46.1785640286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008766 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000185 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70255360 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037339 -0.000000000 0.002228030 2 8 0.000014188 -0.000000000 -0.002212844 3 1 0.000039104 0.000000000 -0.000014664 4 1 -0.000015953 0.000000000 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228030 RMS 0.000906660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001688900 RMS 0.000732911 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 169 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.93D-06 DEPred=-6.84D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0736D-01 Trust test= 1.01D+00 RLast= 3.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05822 R2 -0.01134 0.02825 R3 0.16701 -0.04056 0.96295 R4 -0.01905 0.01175 0.10782 0.60402 A1 -0.00310 -0.00160 0.14208 0.01131 0.16245 A2 -0.03870 0.03054 -0.19977 -0.00836 -0.03401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06847 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.01218 0.13810 0.57972 1.01458 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.43516692D-03 Quartic linear search produced a step of 0.01150. Iteration 1 RMS(Cart)= 0.00054897 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66784 -0.00169 -0.00000 0.00000 0.00000 9.66784 R2 8.47991 -0.00053 0.00034 0.00063 0.00096 8.48087 R3 1.82542 -0.00034 -0.00006 -0.00000 -0.00006 1.82536 R4 1.82344 0.00001 0.00000 0.00000 0.00001 1.82344 A1 1.78915 0.00002 0.00000 0.00001 0.00001 1.78917 A2 2.20027 -0.00071 -0.00023 -0.00048 -0.00070 2.19957 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-1.293010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.116 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4874 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.966 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.511 -DE/DX = 0.0 ! ! A2 A(1,3,2) 126.0663 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00808968 RMS(Int)= 0.00420915 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00420912 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00420912 Iteration 1 RMS(Cart)= 0.00195046 RMS(Int)= 0.00101603 Iteration 2 RMS(Cart)= 0.00047077 RMS(Int)= 0.00110518 Iteration 3 RMS(Cart)= 0.00011368 RMS(Int)= 0.00115055 Iteration 4 RMS(Cart)= 0.00002745 RMS(Int)= 0.00116266 Iteration 5 RMS(Cart)= 0.00000663 RMS(Int)= 0.00116565 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.00116638 Iteration 7 RMS(Cart)= 0.00000039 RMS(Int)= 0.00116655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092489 0.000000 -1.467866 2 8 0 -0.176772 -0.000000 3.659441 3 1 0 0.515958 -0.000000 2.982388 4 1 0 -0.984704 0.000000 3.131874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.128000 0.000000 3 H 4.491656 0.968646 0.000000 4 H 4.685473 0.964926 1.508090 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 443.7996793 1.3433098 1.3392561 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.0792368548 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 off. Nuclear repulsion after empirical dispersion term = 46.0784221696 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003996 -0.000000 -0.011462 Rot= 1.000000 -0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70249678 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035606 0.000000000 0.002214996 2 8 0.001867360 0.000000000 -0.003938205 3 1 -0.001866898 -0.000000000 0.001756341 4 1 0.000035144 -0.000000000 -0.000033133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938205 RMS 0.001593642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630742 RMS 0.001278511 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 170 out of 501 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 R4 A1 R1 0.05822 R2 -0.01134 0.02825 R3 0.16701 -0.04056 0.96295 R4 -0.01905 0.01175 0.10782 0.60402 A1 -0.00310 -0.00160 0.14208 0.01131 0.16245 A2 -0.03870 0.03054 -0.19977 -0.00836 -0.03401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06847 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00541 0.01218 0.13810 0.57971 1.01296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33724322D-05 EMin= 5.40875804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01629173 RMS(Int)= 0.00015949 Iteration 2 RMS(Cart)= 0.00014437 RMS(Int)= 0.00003107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003107 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69052 -0.00212 0.00000 0.00000 -0.00000 9.69052 R2 8.48800 -0.00010 0.00000 0.02983 0.02988 8.51788 R3 1.83048 -0.00263 0.00000 -0.00525 -0.00521 1.82526 R4 1.82345 -0.00001 0.00000 0.00006 0.00006 1.82350 A1 1.78917 -0.00009 0.00000 0.00017 0.00017 1.78934 A2 2.20887 -0.00012 0.00000 -0.01999 -0.01992 2.18895 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.027282 0.001800 NO RMS Displacement 0.016253 0.001200 NO Predicted change in Energy=-6.603854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097902 -0.000000 -1.467908 2 8 0 -0.181490 -0.000000 3.659411 3 1 0 0.521303 0.000000 2.996825 4 1 0 -0.979917 0.000000 3.117510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.128000 0.000000 3 H 4.507466 0.965887 0.000000 4 H 4.669475 0.964957 1.506063 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.0203821 1.3433328 1.3392810 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.0911330389 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 off. Nuclear repulsion after empirical dispersion term = 46.0903187610 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008869 -0.000000 -0.000148 Rot= 1.000000 -0.000000 -0.000183 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70250347 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037320 0.000000000 0.002207382 2 8 0.000007743 0.000000000 -0.002187516 3 1 0.000047326 -0.000000000 -0.000019149 4 1 -0.000017749 -0.000000000 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207382 RMS 0.000897317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675357 RMS 0.000726467 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 170 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.69D-06 DEPred=-6.60D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 5.0454D-01 1.0887D-01 Trust test= 1.01D+00 RLast= 3.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05867 R2 -0.01111 0.02735 R3 0.17157 -0.04158 0.99756 R4 -0.01840 0.01113 0.11122 0.60407 A1 -0.00236 -0.00219 0.14633 0.01147 0.16274 A2 -0.03937 0.03029 -0.20611 -0.00922 -0.03500 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06943 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.01218 0.13787 0.58003 1.05105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.23937885D-03 Quartic linear search produced a step of 0.01135. Iteration 1 RMS(Cart)= 0.00057930 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.69052 -0.00168 -0.00000 0.00000 0.00000 9.69052 R2 8.51788 -0.00053 0.00034 0.00068 0.00102 8.51890 R3 1.82526 -0.00032 -0.00006 -0.00000 -0.00006 1.82520 R4 1.82350 0.00001 0.00000 0.00001 0.00001 1.82351 A1 1.78934 0.00002 0.00000 0.00001 0.00002 1.78935 A2 2.18895 -0.00071 -0.00023 -0.00052 -0.00074 2.18821 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.871193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.128 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.5075 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9659 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5216 -DE/DX = 0.0 ! ! A2 A(1,3,2) 125.4174 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00810958 RMS(Int)= 0.00419710 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00419708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00419708 Iteration 1 RMS(Cart)= 0.00194415 RMS(Int)= 0.00100733 Iteration 2 RMS(Cart)= 0.00046657 RMS(Int)= 0.00109539 Iteration 3 RMS(Cart)= 0.00011202 RMS(Int)= 0.00113993 Iteration 4 RMS(Cart)= 0.00002690 RMS(Int)= 0.00115175 Iteration 5 RMS(Cart)= 0.00000646 RMS(Int)= 0.00115465 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00115535 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00115552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095317 0.000000 -1.476633 2 8 0 -0.179962 0.000000 3.662670 3 1 0 0.519726 -0.000000 2.993001 4 1 0 -0.982454 -0.000000 3.126800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.140000 0.000000 3 H 4.511752 0.968514 0.000000 4 H 4.688135 0.964961 1.508127 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 443.3006136 1.3370116 1.3329912 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.9915981182 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 off. Nuclear repulsion after empirical dispersion term = 45.9907872365 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003979 0.000000 -0.011446 Rot= 1.000000 0.000000 0.000120 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70244737 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035606 -0.000000000 0.002194140 2 8 0.001845603 -0.000000000 -0.003863749 3 1 -0.001844625 0.000000000 0.001701314 4 1 0.000034628 0.000000000 -0.000031705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863749 RMS 0.001566569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581699 RMS 0.001257633 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 171 out of 501 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 R4 A1 R1 0.05867 R2 -0.01111 0.02735 R3 0.17157 -0.04158 0.99756 R4 -0.01840 0.01113 0.11122 0.60407 A1 -0.00236 -0.00219 0.14633 0.01147 0.16274 A2 -0.03937 0.03029 -0.20611 -0.00922 -0.03500 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.06943 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00521 0.01218 0.13787 0.58002 1.04940 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28968974D-05 EMin= 5.21470888D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01650586 RMS(Int)= 0.00016406 Iteration 2 RMS(Cart)= 0.00014835 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003162 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00209 0.00000 0.00000 -0.00000 9.71319 R2 8.52598 -0.00010 0.00000 0.03033 0.03038 8.55636 R3 1.83023 -0.00258 0.00000 -0.00516 -0.00512 1.82510 R4 1.82351 -0.00001 0.00000 0.00006 0.00006 1.82357 A1 1.78936 -0.00008 0.00000 0.00018 0.00018 1.78953 A2 2.19753 -0.00013 0.00000 -0.02025 -0.02018 2.17735 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.027700 0.001800 NO RMS Displacement 0.016467 0.001200 NO Predicted change in Energy=-6.365418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100789 0.000000 -1.476712 2 8 0 -0.184776 0.000000 3.662601 3 1 0 0.525031 -0.000000 3.007659 4 1 0 -0.977473 -0.000000 3.112290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.140000 0.000000 3 H 4.527829 0.965803 0.000000 4 H 4.671993 0.964993 1.506143 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 443.5840219 1.3370291 1.3330112 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 46.0032587211 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 off. Nuclear repulsion after empirical dispersion term = 46.0024482169 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008979 0.000000 -0.000213 Rot= 1.000000 0.000000 -0.000182 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70245382 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037294 -0.000000000 0.002187069 2 8 0.000001855 -0.000000000 -0.002163126 3 1 0.000054575 0.000000000 -0.000023050 4 1 -0.000019135 0.000000000 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187069 RMS 0.000888241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662156 RMS 0.000720179 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 171 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.45D-06 DEPred=-6.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 5.0454D-01 1.1049D-01 Trust test= 1.01D+00 RLast= 3.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05922 R2 -0.01093 0.02645 R3 0.17665 -0.04285 1.03573 R4 -0.01771 0.01047 0.11492 0.60413 A1 -0.00157 -0.00283 0.15097 0.01165 0.16306 A2 -0.04014 0.03009 -0.21311 -0.01015 -0.03608 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07051 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01218 0.13762 0.58029 1.09133 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11405113D-08 EMin= 5.03900910D-03 Quartic linear search produced a step of 0.01118. Iteration 1 RMS(Cart)= 0.00060078 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00166 -0.00000 0.00000 0.00000 9.71319 R2 8.55636 -0.00052 0.00034 0.00073 0.00107 8.55743 R3 1.82510 -0.00031 -0.00006 -0.00000 -0.00006 1.82504 R4 1.82357 0.00002 0.00000 0.00001 0.00001 1.82358 A1 1.78953 0.00002 0.00000 0.00002 0.00002 1.78955 A2 2.17735 -0.00071 -0.00023 -0.00054 -0.00077 2.17659 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.337806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.14 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.5278 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9658 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5327 -DE/DX = 0.0 ! ! A2 A(1,3,2) 124.7532 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00812914 RMS(Int)= 0.00418488 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00418486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00418486 Iteration 1 RMS(Cart)= 0.00193758 RMS(Int)= 0.00099856 Iteration 2 RMS(Cart)= 0.00046229 RMS(Int)= 0.00108552 Iteration 3 RMS(Cart)= 0.00011035 RMS(Int)= 0.00112923 Iteration 4 RMS(Cart)= 0.00002634 RMS(Int)= 0.00114076 Iteration 5 RMS(Cart)= 0.00000629 RMS(Int)= 0.00114357 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00114424 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00114441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098216 0.000000 -1.485428 2 8 0 -0.183229 -0.000000 3.665870 3 1 0 0.523504 -0.000000 3.003835 4 1 0 -0.980066 0.000000 3.121561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.152000 0.000000 3 H 4.532110 0.968382 0.000000 4 H 4.690630 0.964998 1.508171 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.8316355 1.3307540 1.3267669 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.9043353664 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 off. Nuclear repulsion after empirical dispersion term = 45.9035282171 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003968 -0.000000 -0.011430 Rot= 1.000000 -0.000000 0.000117 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70239844 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035603 -0.000000000 0.002173625 2 8 0.001823477 -0.000000000 -0.003789806 3 1 -0.001822351 0.000000000 0.001646421 4 1 0.000034477 0.000000000 -0.000030240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789806 RMS 0.001539680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532831 RMS 0.001236934 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 172 out of 501 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 R4 A1 R1 0.05922 R2 -0.01093 0.02645 R3 0.17665 -0.04285 1.03573 R4 -0.01771 0.01047 0.11492 0.60413 A1 -0.00157 -0.00283 0.15097 0.01165 0.16306 A2 -0.04014 0.03009 -0.21311 -0.01015 -0.03608 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07051 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00502 0.01218 0.13762 0.58029 1.08966 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24170139D-05 EMin= 5.01602008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01671809 RMS(Int)= 0.00016867 Iteration 2 RMS(Cart)= 0.00015235 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003214 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.73587 -0.00206 0.00000 0.00000 -0.00000 9.73587 R2 8.56445 -0.00011 0.00000 0.03084 0.03089 8.59534 R3 1.82998 -0.00253 0.00000 -0.00506 -0.00503 1.82495 R4 1.82358 -0.00001 0.00000 0.00006 0.00006 1.82364 A1 1.78955 -0.00008 0.00000 0.00019 0.00019 1.78974 A2 2.18594 -0.00015 0.00000 -0.02050 -0.02043 2.16551 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.028119 0.001800 NO RMS Displacement 0.016678 0.001200 NO Predicted change in Energy=-6.124939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103746 -0.000000 -1.485548 2 8 0 -0.188139 -0.000000 3.665761 3 1 0 0.528764 0.000000 3.018715 4 1 0 -0.974885 0.000000 3.106911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.152000 0.000000 3 H 4.548455 0.965722 0.000000 4 H 4.674351 0.965030 1.506233 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 443.1800118 1.3307657 1.3267817 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.9157457125 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 off. Nuclear repulsion after empirical dispersion term = 45.9149389106 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009089 -0.000000 -0.000284 Rot= 1.000000 -0.000000 -0.000180 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70240464 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037231 0.000000000 0.002167166 2 8 -0.000002647 0.000000000 -0.002140336 3 1 0.000059784 -0.000000000 -0.000025775 4 1 -0.000019905 -0.000000000 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167166 RMS 0.000879568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649472 RMS 0.000714103 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 172 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.21D-06 DEPred=-6.12D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1211D-01 Trust test= 1.01D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05984 R2 -0.01080 0.02556 R3 0.18214 -0.04434 1.07684 R4 -0.01700 0.00979 0.11883 0.60419 A1 -0.00073 -0.00350 0.15591 0.01183 0.16339 A2 -0.04098 0.02991 -0.22062 -0.01112 -0.03721 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07167 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.01218 0.13737 0.58052 1.13480 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17711961D-08 EMin= 4.83831419D-03 Quartic linear search produced a step of 0.01111. Iteration 1 RMS(Cart)= 0.00061139 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.73587 -0.00165 -0.00000 0.00000 0.00000 9.73587 R2 8.59534 -0.00051 0.00034 0.00075 0.00110 8.59643 R3 1.82495 -0.00029 -0.00006 -0.00000 -0.00006 1.82489 R4 1.82364 0.00002 0.00000 0.00001 0.00001 1.82365 A1 1.78974 0.00002 0.00000 0.00002 0.00002 1.78976 A2 2.16551 -0.00071 -0.00023 -0.00056 -0.00078 2.16473 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-2.581163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.152 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5485 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9657 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5446 -DE/DX = 0.0 ! ! A2 A(1,3,2) 124.0746 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00814830 RMS(Int)= 0.00417251 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00417248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00417248 Iteration 1 RMS(Cart)= 0.00193074 RMS(Int)= 0.00098972 Iteration 2 RMS(Cart)= 0.00045795 RMS(Int)= 0.00107558 Iteration 3 RMS(Cart)= 0.00010867 RMS(Int)= 0.00111847 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00112971 Iteration 5 RMS(Cart)= 0.00000612 RMS(Int)= 0.00113243 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.00113308 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00113324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101182 -0.000000 -1.494254 2 8 0 -0.186571 -0.000000 3.669040 3 1 0 0.527283 0.000000 3.014881 4 1 0 -0.977537 0.000000 3.116171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.164000 0.000000 3 H 4.552721 0.968251 0.000000 4 H 4.692975 0.965035 1.508225 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.3953417 1.3245365 1.3205826 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.8174364372 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 off. Nuclear repulsion after empirical dispersion term = 45.8166329495 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003962 -0.000000 -0.011413 Rot= 1.000000 -0.000000 0.000115 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70234996 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035566 0.000000000 0.002153537 2 8 0.001801647 0.000000000 -0.003717052 3 1 -0.001800908 -0.000000000 0.001592243 4 1 0.000034826 -0.000000000 -0.000028728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717052 RMS 0.001513328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485066 RMS 0.001216725 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 173 out of 501 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 R4 A1 R1 0.05984 R2 -0.01080 0.02556 R3 0.18214 -0.04434 1.07684 R4 -0.01700 0.00979 0.11883 0.60419 A1 -0.00073 -0.00350 0.15591 0.01183 0.16339 A2 -0.04098 0.02991 -0.22062 -0.01112 -0.03721 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07167 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00482 0.01218 0.13737 0.58052 1.13311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19354340D-05 EMin= 4.81691723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01691404 RMS(Int)= 0.00017300 Iteration 2 RMS(Cart)= 0.00015611 RMS(Int)= 0.00003256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003256 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75855 -0.00204 0.00000 0.00000 -0.00000 9.75855 R2 8.60340 -0.00012 0.00000 0.03132 0.03138 8.63477 R3 1.82973 -0.00249 0.00000 -0.00497 -0.00493 1.82480 R4 1.82365 -0.00001 0.00000 0.00006 0.00006 1.82372 A1 1.78976 -0.00008 0.00000 0.00020 0.00020 1.78996 A2 2.17410 -0.00016 0.00000 -0.02073 -0.02065 2.15345 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.028515 0.001800 NO RMS Displacement 0.016874 0.001200 NO Predicted change in Energy=-5.883936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106765 0.000000 -1.494417 2 8 0 -0.191570 0.000000 3.668886 3 1 0 0.532484 -0.000000 3.029971 4 1 0 -0.972157 0.000000 3.101399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.164000 0.000000 3 H 4.569325 0.965643 0.000000 4 H 4.676583 0.965069 1.506335 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.8115733 1.3245420 1.3205918 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.8285838756 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 off. Nuclear repulsion after empirical dispersion term = 45.8277807050 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009188 0.000000 -0.000361 Rot= 1.000000 0.000000 -0.000179 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70235592 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000037099 -0.000000000 0.002147733 2 8 -0.000005298 -0.000000000 -0.002119468 3 1 0.000062399 0.000000000 -0.000027074 4 1 -0.000020001 0.000000000 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147733 RMS 0.000871365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637377 RMS 0.000708255 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 173 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-06 DEPred=-5.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1366D-01 Trust test= 1.01D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06049 R2 -0.01070 0.02471 R3 0.18786 -0.04597 1.11996 R4 -0.01628 0.00911 0.12287 0.60425 A1 0.00012 -0.00418 0.16102 0.01203 0.16374 A2 -0.04187 0.02977 -0.22844 -0.01211 -0.03838 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07288 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.01218 0.13713 0.58070 1.18050 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16159048D-08 EMin= 4.64221009D-03 Quartic linear search produced a step of 0.01102. Iteration 1 RMS(Cart)= 0.00060697 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75855 -0.00164 -0.00000 0.00000 0.00000 9.75855 R2 8.63477 -0.00050 0.00035 0.00075 0.00110 8.63587 R3 1.82480 -0.00028 -0.00005 -0.00000 -0.00006 1.82474 R4 1.82372 0.00002 0.00000 0.00001 0.00001 1.82372 A1 1.78996 0.00002 0.00000 0.00002 0.00002 1.78998 A2 2.15345 -0.00070 -0.00023 -0.00055 -0.00078 2.15267 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-2.526163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.164 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5693 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9656 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5572 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.3836 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00816698 RMS(Int)= 0.00416003 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00416001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00416001 Iteration 1 RMS(Cart)= 0.00192368 RMS(Int)= 0.00098087 Iteration 2 RMS(Cart)= 0.00045355 RMS(Int)= 0.00106562 Iteration 3 RMS(Cart)= 0.00010698 RMS(Int)= 0.00110770 Iteration 4 RMS(Cart)= 0.00002524 RMS(Int)= 0.00111865 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00112129 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00112191 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00112206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104205 0.000000 -1.503113 2 8 0 -0.189975 0.000000 3.672176 3 1 0 0.531046 -0.000000 3.026117 4 1 0 -0.974873 0.000000 3.110659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.176000 0.000000 3 H 4.573562 0.968123 0.000000 4 H 4.695206 0.965074 1.508290 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.9948744 1.3183582 1.3144376 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.7308893823 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 off. Nuclear repulsion after empirical dispersion term = 45.7300894859 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003965 -0.000000 -0.011395 Rot= 1.000000 -0.000000 0.000112 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70230191 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035464 -0.000000000 0.002133946 2 8 0.001780725 -0.000000000 -0.003646156 3 1 -0.001781044 0.000000000 0.001539367 4 1 0.000035783 0.000000000 -0.000027157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003646156 RMS 0.001487845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439283 RMS 0.001197295 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 174 out of 501 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 R4 A1 R1 0.06049 R2 -0.01070 0.02471 R3 0.18786 -0.04597 1.11996 R4 -0.01628 0.00911 0.12287 0.60425 A1 0.00012 -0.00418 0.16102 0.01203 0.16374 A2 -0.04187 0.02977 -0.22844 -0.01211 -0.03838 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07288 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00462 0.01218 0.13712 0.58070 1.17877 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14558741D-05 EMin= 4.62228267D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01707956 RMS(Int)= 0.00017674 Iteration 2 RMS(Cart)= 0.00015935 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003282 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78122 -0.00201 0.00000 0.00000 -0.00000 9.78122 R2 8.64278 -0.00012 0.00000 0.03176 0.03182 8.67460 R3 1.82949 -0.00244 0.00000 -0.00486 -0.00483 1.82466 R4 1.82372 -0.00001 0.00000 0.00007 0.00007 1.82379 A1 1.78999 -0.00008 0.00000 0.00021 0.00021 1.79020 A2 2.16207 -0.00017 0.00000 -0.02092 -0.02084 2.14123 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.028865 0.001800 NO RMS Displacement 0.017039 0.001200 NO Predicted change in Energy=-5.644441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109830 -0.000000 -1.503324 2 8 0 -0.195053 -0.000000 3.671974 3 1 0 0.536171 0.000000 3.041391 4 1 0 -0.969296 0.000000 3.095796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.176000 0.000000 3 H 4.590398 0.965568 0.000000 4 H 4.678738 0.965108 1.506449 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.4820701 1.3183572 1.3144409 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.7417641391 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 off. Nuclear repulsion after empirical dispersion term = 45.7409645293 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009270 -0.000000 -0.000443 Rot= 1.000000 -0.000000 -0.000177 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70230763 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036870 0.000000000 0.002128816 2 8 -0.000005738 0.000000000 -0.002100755 3 1 0.000061998 -0.000000000 -0.000026786 4 1 -0.000019390 -0.000000000 -0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128816 RMS 0.000863682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625912 RMS 0.000702643 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 174 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.72D-06 DEPred=-5.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1502D-01 Trust test= 1.01D+00 RLast= 3.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06114 R2 -0.01062 0.02390 R3 0.19361 -0.04765 1.16388 R4 -0.01557 0.00844 0.12692 0.60432 A1 0.00095 -0.00485 0.16617 0.01222 0.16409 A2 -0.04275 0.02964 -0.23629 -0.01309 -0.03953 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07407 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.01218 0.13689 0.58085 1.22715 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06229309D-08 EMin= 4.45584372D-03 Quartic linear search produced a step of 0.01083. Iteration 1 RMS(Cart)= 0.00058404 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78122 -0.00163 -0.00000 0.00000 0.00000 9.78122 R2 8.67460 -0.00050 0.00034 0.00072 0.00107 8.67566 R3 1.82466 -0.00027 -0.00005 -0.00000 -0.00006 1.82460 R4 1.82379 0.00002 0.00000 0.00001 0.00001 1.82380 A1 1.79020 0.00002 0.00000 0.00002 0.00003 1.79022 A2 2.14123 -0.00070 -0.00023 -0.00052 -0.00075 2.14048 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.153483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.176 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5904 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9656 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5706 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6834 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00818507 RMS(Int)= 0.00414752 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00414750 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00414750 Iteration 1 RMS(Cart)= 0.00191643 RMS(Int)= 0.00097205 Iteration 2 RMS(Cart)= 0.00044913 RMS(Int)= 0.00105570 Iteration 3 RMS(Cart)= 0.00010530 RMS(Int)= 0.00109697 Iteration 4 RMS(Cart)= 0.00002469 RMS(Int)= 0.00110764 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00111019 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00111080 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00111094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107268 0.000000 -1.512009 2 8 0 -0.193424 -0.000000 3.675275 3 1 0 0.534769 -0.000000 3.037500 4 1 0 -0.972083 0.000000 3.105071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.188000 0.000000 3 H 4.594589 0.967999 0.000000 4 H 4.697375 0.965113 1.508367 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.6334634 1.3122186 1.3083312 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.6446830265 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 off. Nuclear repulsion after empirical dispersion term = 45.6438866513 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003977 0.000000 -0.011376 Rot= 1.000000 0.000000 0.000110 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70225426 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035270 0.000000000 0.002114907 2 8 0.001761302 0.000000000 -0.003577771 3 1 -0.001763444 -0.000000000 0.001488389 4 1 0.000037411 -0.000000000 -0.000025524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577771 RMS 0.001463551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396322 RMS 0.001178919 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 175 out of 501 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 R4 A1 R1 0.06114 R2 -0.01062 0.02390 R3 0.19361 -0.04765 1.16388 R4 -0.01557 0.00844 0.12692 0.60432 A1 0.00095 -0.00485 0.16617 0.01222 0.16409 A2 -0.04275 0.02964 -0.23629 -0.01309 -0.03953 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07407 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00444 0.01218 0.13689 0.58085 1.22539 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09827799D-05 EMin= 4.43724000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01720076 RMS(Int)= 0.00017958 Iteration 2 RMS(Cart)= 0.00016179 RMS(Int)= 0.00003285 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003285 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80390 -0.00198 0.00000 0.00000 -0.00000 9.80390 R2 8.68251 -0.00013 0.00000 0.03213 0.03218 8.71470 R3 1.82925 -0.00240 0.00000 -0.00476 -0.00473 1.82453 R4 1.82380 -0.00002 0.00000 0.00007 0.00007 1.82387 A1 1.79022 -0.00008 0.00000 0.00022 0.00022 1.79044 A2 2.14990 -0.00018 0.00000 -0.02105 -0.02097 2.12893 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.029146 0.001800 NO RMS Displacement 0.017160 0.001200 NO Predicted change in Energy=-5.408821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112920 0.000000 -1.512269 2 8 0 -0.198565 0.000000 3.675023 3 1 0 0.539797 -0.000000 3.052924 4 1 0 -0.966319 -0.000000 3.090160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.188000 0.000000 3 H 4.611619 0.965498 0.000000 4 H 4.680881 0.965148 1.506576 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.1944566 1.3122108 1.3083283 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.6552786321 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 off. Nuclear repulsion after empirical dispersion term = 45.6544825131 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009327 0.000000 -0.000530 Rot= 1.000000 0.000000 -0.000174 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70225974 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036526 -0.000000000 0.002110445 2 8 -0.000003658 -0.000000000 -0.002084372 3 1 0.000058235 0.000000000 -0.000024795 4 1 -0.000018050 0.000000000 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110445 RMS 0.000856556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001615099 RMS 0.000697277 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 175 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.48D-06 DEPred=-5.41D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 5.0454D-01 1.1611D-01 Trust test= 1.01D+00 RLast= 3.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06175 R2 -0.01054 0.02314 R3 0.19914 -0.04926 1.20711 R4 -0.01491 0.00781 0.13084 0.60440 A1 0.00175 -0.00549 0.17118 0.01242 0.16442 A2 -0.04357 0.02949 -0.24386 -0.01402 -0.04064 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07517 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.01218 0.13667 0.58095 1.27317 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.28412783D-03 Quartic linear search produced a step of 0.01047. Iteration 1 RMS(Cart)= 0.00054090 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.80390 -0.00162 -0.00000 0.00000 0.00000 9.80390 R2 8.71470 -0.00049 0.00034 0.00066 0.00100 8.71569 R3 1.82453 -0.00027 -0.00005 -0.00000 -0.00005 1.82447 R4 1.82387 0.00002 0.00000 0.00001 0.00001 1.82387 A1 1.79044 0.00002 0.00000 0.00002 0.00003 1.79047 A2 2.12893 -0.00070 -0.00022 -0.00047 -0.00069 2.12824 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.512680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.188 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.6116 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9655 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5849 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9786 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820247 RMS(Int)= 0.00413507 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00413504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00413504 Iteration 1 RMS(Cart)= 0.00190905 RMS(Int)= 0.00096331 Iteration 2 RMS(Cart)= 0.00044472 RMS(Int)= 0.00104588 Iteration 3 RMS(Cart)= 0.00010364 RMS(Int)= 0.00108636 Iteration 4 RMS(Cart)= 0.00002416 RMS(Int)= 0.00109676 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00109923 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00109981 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00109994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110351 0.000000 -1.520943 2 8 0 -0.196898 0.000000 3.678337 3 1 0 0.538427 -0.000000 3.048979 4 1 0 -0.969185 -0.000000 3.099465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.200000 0.000000 3 H 4.615745 0.967881 0.000000 4 H 4.699550 0.965153 1.508457 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.3139715 1.3061170 1.3022628 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.5588078573 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 off. Nuclear repulsion after empirical dispersion term = 45.5580149339 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004001 -0.000000 -0.011356 Rot= 1.000000 -0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70220700 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000034963 -0.000000000 0.002096448 2 8 0.001743915 -0.000000000 -0.003512482 3 1 -0.001748678 0.000000000 0.001439862 4 1 0.000039726 0.000000000 -0.000023828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512482 RMS 0.001440726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356921 RMS 0.001161832 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 176 out of 501 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 R4 A1 R1 0.06175 R2 -0.01054 0.02314 R3 0.19914 -0.04926 1.20711 R4 -0.01491 0.00781 0.13084 0.60440 A1 0.00175 -0.00549 0.17118 0.01242 0.16442 A2 -0.04357 0.02949 -0.24386 -0.01402 -0.04064 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07517 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00427 0.01218 0.13667 0.58095 1.27139 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05209646D-05 EMin= 4.26669099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01726473 RMS(Int)= 0.00018120 Iteration 2 RMS(Cart)= 0.00016317 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003261 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00196 0.00000 0.00000 -0.00000 9.82658 R2 8.72249 -0.00014 0.00000 0.03240 0.03245 8.75494 R3 1.82903 -0.00236 0.00000 -0.00466 -0.00463 1.82440 R4 1.82387 -0.00002 0.00000 0.00007 0.00007 1.82394 A1 1.79047 -0.00008 0.00000 0.00024 0.00024 1.79071 A2 2.13768 -0.00019 0.00000 -0.02110 -0.02103 2.11665 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.029335 0.001800 NO RMS Displacement 0.017225 0.001200 NO Predicted change in Energy=-5.179591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116011 -0.000000 -1.521255 2 8 0 -0.202080 -0.000000 3.678032 3 1 0 0.543334 0.000000 3.064502 4 1 0 -0.963249 0.000000 3.084559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.200000 0.000000 3 H 4.632916 0.965433 0.000000 4 H 4.683090 0.965188 1.506717 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.9508398 1.3061022 1.3022536 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.5691215945 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 off. Nuclear repulsion after empirical dispersion term = 45.5683288972 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009350 -0.000000 -0.000620 Rot= 1.000000 -0.000000 -0.000172 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70221224 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000036057 0.000000000 0.002092639 2 8 0.000001155 0.000000000 -0.002070380 3 1 0.000050891 -0.000000000 -0.000021087 4 1 -0.000015989 -0.000000000 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092639 RMS 0.000850010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604926 RMS 0.000692162 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 176 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.24D-06 DEPred=-5.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1683D-01 Trust test= 1.01D+00 RLast= 3.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06228 R2 -0.01045 0.02242 R3 0.20419 -0.05067 1.24791 R4 -0.01430 0.00724 0.13451 0.60447 A1 0.00247 -0.00606 0.17588 0.01260 0.16474 A2 -0.04428 0.02932 -0.25076 -0.01488 -0.04165 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07612 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.01218 0.13648 0.58102 1.31673 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.13175890D-03 Quartic linear search produced a step of 0.00985. Iteration 1 RMS(Cart)= 0.00047587 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00160 -0.00000 0.00000 0.00000 9.82658 R2 8.75494 -0.00048 0.00032 0.00057 0.00089 8.75583 R3 1.82440 -0.00026 -0.00005 -0.00000 -0.00005 1.82436 R4 1.82394 0.00001 0.00000 0.00001 0.00001 1.82395 A1 1.79071 0.00002 0.00000 0.00003 0.00003 1.79074 A2 2.11665 -0.00069 -0.00021 -0.00040 -0.00061 2.11604 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-7.085616D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.2 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.6329 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6001 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2749 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821906 RMS(Int)= 0.00412276 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00412273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00412273 Iteration 1 RMS(Cart)= 0.00190160 RMS(Int)= 0.00095474 Iteration 2 RMS(Cart)= 0.00044036 RMS(Int)= 0.00103624 Iteration 3 RMS(Cart)= 0.00010201 RMS(Int)= 0.00107595 Iteration 4 RMS(Cart)= 0.00002364 RMS(Int)= 0.00108609 Iteration 5 RMS(Cart)= 0.00000548 RMS(Int)= 0.00108848 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00108904 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113427 -0.000000 -1.529916 2 8 0 -0.200367 -0.000000 3.681358 3 1 0 0.541989 0.000000 3.060485 4 1 0 -0.966202 0.000000 3.093912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.212000 0.000000 3 H 4.636955 0.967769 0.000000 4 H 4.701809 0.965193 1.508561 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.0383896 1.3000528 1.2962319 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.4732559874 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 off. Nuclear repulsion after empirical dispersion term = 45.4724664470 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004036 0.000000 -0.011334 Rot= 1.000000 0.000000 0.000106 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70216009 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000034535 0.000000000 0.002078581 2 8 0.001729070 0.000000000 -0.003450821 3 1 -0.001737264 -0.000000000 0.001394306 4 1 0.000042728 -0.000000000 -0.000022065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450821 RMS 0.001419625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321766 RMS 0.001146247 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 177 out of 501 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 R4 A1 R1 0.06228 R2 -0.01045 0.02242 R3 0.20419 -0.05067 1.24791 R4 -0.01430 0.00724 0.13451 0.60447 A1 0.00247 -0.00606 0.17588 0.01260 0.16474 A2 -0.04428 0.02932 -0.25076 -0.01488 -0.04165 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07612 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00412 0.01218 0.13647 0.58102 1.31492 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00748920D-05 EMin= 4.11532440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01725841 RMS(Int)= 0.00018131 Iteration 2 RMS(Cart)= 0.00016322 RMS(Int)= 0.00003203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003203 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84925 -0.00193 0.00000 0.00000 -0.00000 9.84925 R2 8.76258 -0.00014 0.00000 0.03254 0.03259 8.79516 R3 1.82882 -0.00232 0.00000 -0.00456 -0.00452 1.82429 R4 1.82395 -0.00002 0.00000 0.00007 0.00007 1.82402 A1 1.79074 -0.00008 0.00000 0.00025 0.00025 1.79099 A2 2.12549 -0.00020 0.00000 -0.02107 -0.02100 2.10450 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.029408 0.001800 NO RMS Displacement 0.017219 0.001200 NO Predicted change in Energy=-4.959061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119073 0.000000 -1.530281 2 8 0 -0.205566 0.000000 3.681001 3 1 0 0.546749 -0.000000 3.076046 4 1 0 -0.960118 -0.000000 3.079072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.212000 0.000000 3 H 4.654200 0.965374 0.000000 4 H 4.685456 0.965229 1.506870 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.7519693 1.3000310 1.2962164 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.4832887737 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 off. Nuclear repulsion after empirical dispersion term = 45.4824994303 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009334 0.000000 -0.000711 Rot= 1.000000 0.000000 -0.000169 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70216511 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035468 -0.000000000 0.002075424 2 8 0.000008930 -0.000000000 -0.002058814 3 1 0.000039730 0.000000000 -0.000015691 4 1 -0.000013192 0.000000000 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075424 RMS 0.000844069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595363 RMS 0.000687307 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 177 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-06 DEPred=-4.96D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D-01 1.1710D-01 Trust test= 1.01D+00 RLast= 3.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06269 R2 -0.01032 0.02176 R3 0.20842 -0.05171 1.28419 R4 -0.01378 0.00676 0.13774 0.60454 A1 0.00309 -0.00655 0.18005 0.01277 0.16503 A2 -0.04482 0.02909 -0.25656 -0.01562 -0.04253 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07682 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01218 0.13630 0.58106 1.35561 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.00406013D-03 Quartic linear search produced a step of 0.00879. Iteration 1 RMS(Cart)= 0.00038375 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84925 -0.00160 -0.00000 0.00000 0.00000 9.84925 R2 8.79516 -0.00047 0.00029 0.00044 0.00073 8.79589 R3 1.82429 -0.00027 -0.00004 -0.00000 -0.00004 1.82425 R4 1.82402 0.00001 0.00000 0.00001 0.00001 1.82402 A1 1.79099 0.00001 0.00000 0.00003 0.00003 1.79102 A2 2.10450 -0.00068 -0.00018 -0.00031 -0.00049 2.10400 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.193425D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.212 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.6542 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.616 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5787 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00823472 RMS(Int)= 0.00411073 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00411070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411070 Iteration 1 RMS(Cart)= 0.00189418 RMS(Int)= 0.00094640 Iteration 2 RMS(Cart)= 0.00043608 RMS(Int)= 0.00102688 Iteration 3 RMS(Cart)= 0.00010044 RMS(Int)= 0.00106584 Iteration 4 RMS(Cart)= 0.00002313 RMS(Int)= 0.00107573 Iteration 5 RMS(Cart)= 0.00000533 RMS(Int)= 0.00107805 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00107859 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116465 0.000000 -1.538929 2 8 0 -0.203798 0.000000 3.684340 3 1 0 0.545423 -0.000000 3.071933 4 1 0 -0.963167 -0.000000 3.088494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.224000 0.000000 3 H 4.658127 0.967664 0.000000 4 H 4.704249 0.965233 1.508680 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.8071933 1.2940258 1.2902382 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.3880192937 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 off. Nuclear repulsion after empirical dispersion term = 45.3872330688 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004086 0.000000 -0.011311 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70211351 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033991 -0.000000000 0.002061318 2 8 0.001717491 -0.000000000 -0.003393475 3 1 -0.001729997 0.000000000 0.001352380 4 1 0.000046496 0.000000000 -0.000020224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393475 RMS 0.001400596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291836 RMS 0.001132465 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 178 out of 501 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 R4 A1 R1 0.06269 R2 -0.01032 0.02176 R3 0.20842 -0.05171 1.28419 R4 -0.01378 0.00676 0.13774 0.60454 A1 0.00309 -0.00655 0.18005 0.01277 0.16503 A2 -0.04482 0.02909 -0.25656 -0.01562 -0.04253 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.07682 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00399 0.01218 0.13629 0.58106 1.35377 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.64849329D-06 EMin= 3.98844527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01716470 RMS(Int)= 0.00017953 Iteration 2 RMS(Cart)= 0.00016162 RMS(Int)= 0.00003108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003108 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.87193 -0.00191 0.00000 0.00000 -0.00000 9.87193 R2 8.80258 -0.00015 0.00000 0.03252 0.03257 8.83515 R3 1.82862 -0.00229 0.00000 -0.00446 -0.00443 1.82419 R4 1.82403 -0.00002 0.00000 0.00007 0.00007 1.82409 A1 1.79102 -0.00008 0.00000 0.00026 0.00026 1.79128 A2 2.11348 -0.00020 0.00000 -0.02093 -0.02086 2.09262 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.029335 0.001800 NO RMS Displacement 0.017127 0.001200 NO Predicted change in Energy=-4.749290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.122067 -0.000000 -1.539347 2 8 0 -0.208981 -0.000000 3.683930 3 1 0 0.550008 0.000000 3.087456 4 1 0 -0.956967 0.000000 3.073799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.224000 0.000000 3 H 4.675360 0.965322 0.000000 4 H 4.688088 0.965268 1.507037 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.5965072 1.2939971 1.2902164 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.3977748869 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 off. Nuclear repulsion after empirical dispersion term = 45.3969888311 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009269 -0.000000 -0.000802 Rot= 1.000000 -0.000000 -0.000166 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70211831 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000034771 0.000000000 0.002058821 2 8 0.000020267 0.000000000 -0.002049977 3 1 0.000024043 -0.000000000 -0.000008376 4 1 -0.000009540 -0.000000000 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058821 RMS 0.000838824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586440 RMS 0.000682758 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 178 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-06 DEPred=-4.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1678D-01 Trust test= 1.01D+00 RLast= 3.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06290 R2 -0.01013 0.02115 R3 0.21147 -0.05221 1.31337 R4 -0.01338 0.00639 0.14033 0.60461 A1 0.00357 -0.00692 0.18345 0.01291 0.16527 A2 -0.04509 0.02877 -0.26074 -0.01619 -0.04321 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07717 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.01218 0.13615 0.58107 1.38707 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.90683486D-03 Quartic linear search produced a step of 0.00731. Iteration 1 RMS(Cart)= 0.00026298 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.87193 -0.00159 -0.00000 0.00000 0.00000 9.87193 R2 8.83515 -0.00047 0.00024 0.00027 0.00051 8.83566 R3 1.82419 -0.00027 -0.00003 -0.00000 -0.00003 1.82416 R4 1.82409 0.00001 0.00000 0.00000 0.00001 1.82410 A1 1.79128 0.00001 0.00000 0.00003 0.00003 1.79131 A2 2.09262 -0.00067 -0.00015 -0.00019 -0.00034 2.09228 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-7.557731D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.224 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.6754 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6328 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8983 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824935 RMS(Int)= 0.00409911 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00409908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00409908 Iteration 1 RMS(Cart)= 0.00188689 RMS(Int)= 0.00093839 Iteration 2 RMS(Cart)= 0.00043195 RMS(Int)= 0.00101788 Iteration 3 RMS(Cart)= 0.00009892 RMS(Int)= 0.00105614 Iteration 4 RMS(Cart)= 0.00002266 RMS(Int)= 0.00106579 Iteration 5 RMS(Cart)= 0.00000519 RMS(Int)= 0.00106804 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00106856 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00106868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119427 -0.000000 -1.547980 2 8 0 -0.207150 -0.000000 3.687285 3 1 0 0.548692 0.000000 3.083221 4 1 0 -0.960123 0.000000 3.083313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.236000 0.000000 3 H 4.679146 0.967569 0.000000 4 H 4.706978 0.965272 1.508815 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.6191321 1.2880358 1.2842815 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.3030911014 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 off. Nuclear repulsion after empirical dispersion term = 45.3023081260 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004150 0.000000 -0.011286 Rot= 1.000000 0.000000 0.000103 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70206723 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033343 0.000000000 0.002044674 2 8 0.001710004 0.000000000 -0.003341156 3 1 -0.001727783 -0.000000000 0.001314769 4 1 0.000051122 -0.000000000 -0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341156 RMS 0.001384017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268220 RMS 0.001120815 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 179 out of 501 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 R4 A1 R1 0.06290 R2 -0.01013 0.02115 R3 0.21147 -0.05221 1.31337 R4 -0.01338 0.00639 0.14033 0.60461 A1 0.00357 -0.00692 0.18345 0.01291 0.16527 A2 -0.04509 0.02877 -0.26074 -0.01619 -0.04321 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07717 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00389 0.01218 0.13614 0.58107 1.38520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.24524403D-06 EMin= 3.89184694D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01696302 RMS(Int)= 0.00017547 Iteration 2 RMS(Cart)= 0.00015800 RMS(Int)= 0.00002970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002970 Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.89461 -0.00189 0.00000 0.00000 -0.00000 9.89461 R2 8.84230 -0.00015 0.00000 0.03229 0.03234 8.87464 R3 1.82844 -0.00227 0.00000 -0.00436 -0.00433 1.82411 R4 1.82410 -0.00003 0.00000 0.00006 0.00006 1.82416 A1 1.79131 -0.00008 0.00000 0.00027 0.00027 1.79159 A2 2.10177 -0.00021 0.00000 -0.02065 -0.02058 2.08118 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.029079 0.001800 NO RMS Displacement 0.016927 0.001200 NO Predicted change in Energy=-4.552104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.124950 0.000000 -1.548447 2 8 0 -0.212280 0.000000 3.686824 3 1 0 0.553074 -0.000000 3.098609 4 1 0 -0.953850 -0.000000 3.068853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.236000 0.000000 3 H 4.696259 0.965279 0.000000 4 H 4.691112 0.965306 1.507218 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.4808594 1.2880005 1.2842538 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.3125763158 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 off. Nuclear repulsion after empirical dispersion term = 45.3117934834 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.94D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.009143 0.000000 -0.000887 Rot= 1.000000 0.000000 -0.000162 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70207182 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033991 -0.000000000 0.002042792 2 8 0.000035868 -0.000000000 -0.002044227 3 1 0.000003006 0.000000000 0.000001223 4 1 -0.000004883 0.000000000 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044227 RMS 0.000834383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578203 RMS 0.000678594 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 179 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-06 DEPred=-4.55D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1574D-01 Trust test= 1.01D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06287 R2 -0.00983 0.02059 R3 0.21290 -0.05197 1.33248 R4 -0.01314 0.00618 0.14201 0.60465 A1 0.00386 -0.00713 0.18573 0.01300 0.16543 A2 -0.04504 0.02833 -0.26273 -0.01655 -0.04363 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07707 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01218 0.13603 0.58106 1.40796 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.84447288D-03 Quartic linear search produced a step of 0.00593. Iteration 1 RMS(Cart)= 0.00012587 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.89461 -0.00158 -0.00000 0.00000 0.00000 9.89461 R2 8.87464 -0.00046 0.00019 0.00007 0.00026 8.87491 R3 1.82411 -0.00029 -0.00003 -0.00000 -0.00003 1.82409 R4 1.82416 0.00000 0.00000 0.00000 0.00000 1.82417 A1 1.79159 0.00001 0.00000 0.00003 0.00003 1.79162 A2 2.08118 -0.00066 -0.00012 -0.00005 -0.00017 2.08102 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-8.951658D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.236 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.6963 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6504 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.2431 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826285 RMS(Int)= 0.00408803 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00408800 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408800 Iteration 1 RMS(Cart)= 0.00187983 RMS(Int)= 0.00093080 Iteration 2 RMS(Cart)= 0.00042802 RMS(Int)= 0.00100936 Iteration 3 RMS(Cart)= 0.00009749 RMS(Int)= 0.00104696 Iteration 4 RMS(Cart)= 0.00002221 RMS(Int)= 0.00105638 Iteration 5 RMS(Cart)= 0.00000506 RMS(Int)= 0.00105857 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105907 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.122272 -0.000000 -1.557066 2 8 0 -0.210380 -0.000000 3.690194 3 1 0 0.551764 0.000000 3.094238 4 1 0 -0.957118 0.000000 3.078471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.248000 0.000000 3 H 4.699889 0.967485 0.000000 4 H 4.710114 0.965309 1.508964 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.4716880 1.2820827 1.2783618 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.2184724785 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 off. Nuclear repulsion after empirical dispersion term = 45.2176926886 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004224 -0.000000 -0.011259 Rot= 1.000000 -0.000000 0.000102 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70202122 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000032617 0.000000000 0.002028609 2 8 0.001706822 0.000000000 -0.003294051 3 1 -0.001730710 -0.000000000 0.001281708 4 1 0.000056506 -0.000000000 -0.000016267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294051 RMS 0.001369973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251150 RMS 0.001111358 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 180 out of 501 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 R4 A1 R1 0.06287 R2 -0.00983 0.02059 R3 0.21290 -0.05197 1.33248 R4 -0.01314 0.00618 0.14201 0.60465 A1 0.00386 -0.00713 0.18573 0.01300 0.16543 A2 -0.04504 0.02833 -0.26273 -0.01655 -0.04363 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07707 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00383 0.01218 0.13602 0.58106 1.40608 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.87222652D-06 EMin= 3.82993961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01664518 RMS(Int)= 0.00016901 Iteration 2 RMS(Cart)= 0.00015228 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002789 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.91728 -0.00187 0.00000 0.00000 -0.00000 9.91728 R2 8.88150 -0.00016 0.00000 0.03184 0.03189 8.91339 R3 1.82828 -0.00225 0.00000 -0.00426 -0.00424 1.82405 R4 1.82417 -0.00003 0.00000 0.00006 0.00006 1.82423 A1 1.79162 -0.00009 0.00000 0.00029 0.00029 1.79191 A2 2.09052 -0.00021 0.00000 -0.02023 -0.02017 2.07036 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.028624 0.001800 NO RMS Displacement 0.016612 0.001200 NO Predicted change in Energy=-4.370955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.127680 0.000000 -1.557579 2 8 0 -0.215414 0.000000 3.689688 3 1 0 0.555912 -0.000000 3.109385 4 1 0 -0.950825 -0.000000 3.064344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.248000 0.000000 3 H 4.716763 0.965244 0.000000 4 H 4.694649 0.965342 1.507411 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.4006133 1.2820415 1.2783286 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.2277024991 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 off. Nuclear repulsion after empirical dispersion term = 45.2269228285 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008953 0.000000 -0.000965 Rot= 1.000000 0.000000 -0.000157 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70202563 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000033156 -0.000000000 0.002027262 2 8 0.000055125 -0.000000000 -0.002040894 3 1 -0.000022552 0.000000000 0.000012518 4 1 0.000000583 0.000000000 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040894 RMS 0.000830655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570440 RMS 0.000674809 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 180 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-06 DEPred=-4.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.0454D-01 1.1390D-01 Trust test= 1.01D+00 RLast= 3.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06254 R2 -0.00942 0.02009 R3 0.21233 -0.05084 1.33870 R4 -0.01308 0.00613 0.14253 0.60467 A1 0.00393 -0.00717 0.18660 0.01304 0.16550 A2 -0.04457 0.02774 -0.26202 -0.01663 -0.04374 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07642 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.01218 0.13595 0.58104 1.41531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.82147107D-03 Quartic linear search produced a step of 0.00470. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.91728 -0.00157 -0.00000 0.00000 0.00000 9.91728 R2 8.91339 -0.00045 0.00015 -0.00016 -0.00001 8.91338 R3 1.82405 -0.00031 -0.00002 -0.00000 -0.00002 1.82403 R4 1.82423 -0.00000 0.00000 0.00000 0.00000 1.82423 A1 1.79191 0.00000 0.00000 0.00003 0.00003 1.79194 A2 2.07036 -0.00065 -0.00009 0.00011 0.00002 2.07037 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.150820D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.248 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.7168 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6687 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.6226 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827515 RMS(Int)= 0.00407763 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00407760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407760 Iteration 1 RMS(Cart)= 0.00187313 RMS(Int)= 0.00092371 Iteration 2 RMS(Cart)= 0.00042432 RMS(Int)= 0.00100141 Iteration 3 RMS(Cart)= 0.00009616 RMS(Int)= 0.00103839 Iteration 4 RMS(Cart)= 0.00002179 RMS(Int)= 0.00104761 Iteration 5 RMS(Cart)= 0.00000494 RMS(Int)= 0.00104975 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00105023 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00105034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.124960 0.000000 -1.566181 2 8 0 -0.213444 0.000000 3.693075 3 1 0 0.554604 -0.000000 3.104868 4 1 0 -0.954207 -0.000000 3.074076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.260000 0.000000 3 H 4.720223 0.967412 0.000000 4 H 4.713771 0.965344 1.509126 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3606367 1.2761669 1.2724792 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.1341701732 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 off. Nuclear repulsion after empirical dispersion term = 45.1333935071 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004303 0.000000 -0.011231 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70197548 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000031840 -0.000000000 0.002013053 2 8 0.001707572 -0.000000000 -0.003251931 3 1 -0.001738260 0.000000000 0.001253059 4 1 0.000062529 0.000000000 -0.000014180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251931 RMS 0.001358310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240187 RMS 0.001103946 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 181 out of 501 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 R4 A1 R1 0.06254 R2 -0.00942 0.02009 R3 0.21233 -0.05084 1.33870 R4 -0.01308 0.00613 0.14253 0.60467 A1 0.00393 -0.00717 0.18660 0.01304 0.16550 A2 -0.04457 0.02774 -0.26202 -0.01663 -0.04374 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07642 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00381 0.01218 0.13594 0.58104 1.41342 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.53506406D-06 EMin= 3.80721363D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01620668 RMS(Int)= 0.00016022 Iteration 2 RMS(Cart)= 0.00014450 RMS(Int)= 0.00002571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002571 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00185 0.00000 0.00000 -0.00000 9.93996 R2 8.91993 -0.00016 0.00000 0.03116 0.03120 8.95113 R3 1.82814 -0.00224 0.00000 -0.00417 -0.00415 1.82400 R4 1.82424 -0.00004 0.00000 0.00006 0.00006 1.82429 A1 1.79194 -0.00009 0.00000 0.00029 0.00029 1.79223 A2 2.07989 -0.00021 0.00000 -0.01966 -0.01960 2.06029 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.027960 0.001800 NO RMS Displacement 0.016176 0.001200 NO Predicted change in Energy=-4.208504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.130213 0.000000 -1.566733 2 8 0 -0.218338 0.000000 3.692528 3 1 0 0.558495 -0.000000 3.119663 4 1 0 -0.947951 -0.000000 3.060380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.260000 0.000000 3 H 4.736732 0.965217 0.000000 4 H 4.698816 0.965374 1.507612 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.3496683 1.2761204 1.2724413 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.1431677074 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 off. Nuclear repulsion after empirical dispersion term = 45.1423911397 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008695 -0.000000 -0.001032 Rot= 1.000000 -0.000000 -0.000152 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70197972 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000032293 -0.000000000 0.002012127 2 8 0.000076970 -0.000000000 -0.002039067 3 1 -0.000051318 0.000000000 0.000024752 4 1 0.000006642 0.000000000 0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039067 RMS 0.000827482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562912 RMS 0.000671374 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 181 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.24D-06 DEPred=-4.21D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.0454D-01 1.1123D-01 Trust test= 1.01D+00 RLast= 3.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06188 R2 -0.00887 0.01967 R3 0.20946 -0.04874 1.32976 R4 -0.01324 0.00627 0.14167 0.60464 A1 0.00373 -0.00701 0.18577 0.01299 0.16544 A2 -0.04366 0.02700 -0.25824 -0.01641 -0.04347 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07517 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01218 0.13592 0.58099 1.40673 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.84118191D-03 Quartic linear search produced a step of 0.00395. Iteration 1 RMS(Cart)= 0.00017656 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00156 -0.00000 0.00000 0.00000 9.93996 R2 8.95113 -0.00044 0.00012 -0.00042 -0.00029 8.95083 R3 1.82400 -0.00033 -0.00002 -0.00000 -0.00002 1.82398 R4 1.82429 -0.00001 0.00000 0.00000 0.00000 1.82429 A1 1.79223 -0.00000 0.00000 0.00003 0.00003 1.79226 A2 2.06029 -0.00064 -0.00008 0.00028 0.00021 2.06050 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.514063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.26 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.7367 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6874 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.0461 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828621 RMS(Int)= 0.00406804 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00406801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406801 Iteration 1 RMS(Cart)= 0.00186688 RMS(Int)= 0.00091722 Iteration 2 RMS(Cart)= 0.00042092 RMS(Int)= 0.00099411 Iteration 3 RMS(Cart)= 0.00009494 RMS(Int)= 0.00103054 Iteration 4 RMS(Cart)= 0.00002142 RMS(Int)= 0.00103958 Iteration 5 RMS(Cart)= 0.00000483 RMS(Int)= 0.00104166 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00104213 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.127452 0.000000 -1.575319 2 8 0 -0.216297 0.000000 3.695932 3 1 0 0.557187 -0.000000 3.114999 4 1 0 -0.951446 -0.000000 3.070226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.272000 0.000000 3 H 4.740023 0.967347 0.000000 4 H 4.718057 0.965376 1.509297 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.2808223 1.2702887 1.2666342 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.0501990673 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 off. Nuclear repulsion after empirical dispersion term = 45.0494254661 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004383 0.000000 -0.011203 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70193000 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000031042 -0.000000000 0.001997912 2 8 0.001711109 -0.000000000 -0.003214027 3 1 -0.001748954 0.000000000 0.001228190 4 1 0.000068887 0.000000000 -0.000012074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214027 RMS 0.001348538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233879 RMS 0.001098116 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 182 out of 501 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 R4 A1 R1 0.06188 R2 -0.00887 0.01967 R3 0.20946 -0.04874 1.32976 R4 -0.01324 0.00627 0.14167 0.60464 A1 0.00373 -0.00701 0.18577 0.01299 0.16544 A2 -0.04366 0.02700 -0.25824 -0.01641 -0.04347 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07517 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00383 0.01218 0.13591 0.58100 1.40486 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.23768685D-06 EMin= 3.82703097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01565134 RMS(Int)= 0.00014934 Iteration 2 RMS(Cart)= 0.00013489 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.96264 -0.00184 0.00000 0.00000 -0.00000 9.96264 R2 8.95735 -0.00016 0.00000 0.03024 0.03027 8.98762 R3 1.82802 -0.00223 0.00000 -0.00409 -0.00407 1.82395 R4 1.82430 -0.00004 0.00000 0.00005 0.00005 1.82435 A1 1.79227 -0.00010 0.00000 0.00030 0.00030 1.79257 A2 2.07003 -0.00021 0.00000 -0.01894 -0.01889 2.05114 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.027091 0.001800 NO RMS Displacement 0.015624 0.001200 NO Predicted change in Energy=-4.066473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.132513 0.000000 -1.575904 2 8 0 -0.221009 0.000000 3.695353 3 1 0 0.560799 -0.000000 3.129335 4 1 0 -0.945285 -0.000000 3.057054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.272000 0.000000 3 H 4.756044 0.965195 0.000000 4 H 4.703711 0.965403 1.507818 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.3213676 1.2702379 1.2665924 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 45.0589937964 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 off. Nuclear repulsion after empirical dispersion term = 45.0582202761 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.008373 0.000000 -0.001086 Rot= 1.000000 0.000000 -0.000146 0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70193410 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000031427 -0.000000000 0.001997270 2 8 0.000099467 -0.000000000 -0.002037352 3 1 -0.000080964 0.000000000 0.000036723 4 1 0.000012924 0.000000000 0.000003359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037352 RMS 0.000824563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555282 RMS 0.000668171 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 182 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.10D-06 DEPred=-4.07D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0775D-01 Trust test= 1.01D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06086 R2 -0.00820 0.01932 R3 0.20419 -0.04572 1.30457 R4 -0.01363 0.00661 0.13926 0.60455 A1 0.00325 -0.00665 0.18304 0.01284 0.16524 A2 -0.04228 0.02613 -0.25129 -0.01585 -0.04280 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07332 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.01218 0.13594 0.58093 1.38106 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.90609018D-03 Quartic linear search produced a step of 0.00379. Iteration 1 RMS(Cart)= 0.00031905 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.96264 -0.00156 -0.00000 0.00000 0.00000 9.96264 R2 8.98762 -0.00044 0.00011 -0.00068 -0.00056 8.98706 R3 1.82395 -0.00035 -0.00002 0.00000 -0.00002 1.82394 R4 1.82435 -0.00001 0.00000 -0.00000 -0.00000 1.82435 A1 1.79257 -0.00001 0.00000 0.00003 0.00003 1.79259 A2 2.05114 -0.00063 -0.00007 0.00046 0.00039 2.05153 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-4.333087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.272 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.756 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7065 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.5219 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829601 RMS(Int)= 0.00405937 Iteration 2 RMS(Cart)= 0.00001606 RMS(Int)= 0.00405934 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00405934 Iteration 1 RMS(Cart)= 0.00186118 RMS(Int)= 0.00091136 Iteration 2 RMS(Cart)= 0.00041785 RMS(Int)= 0.00098755 Iteration 3 RMS(Cart)= 0.00009385 RMS(Int)= 0.00102348 Iteration 4 RMS(Cart)= 0.00002108 RMS(Int)= 0.00103235 Iteration 5 RMS(Cart)= 0.00000473 RMS(Int)= 0.00103438 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00103484 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00103494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.129713 0.000000 -1.584474 2 8 0 -0.218902 0.000000 3.698774 3 1 0 0.559492 -0.000000 3.124531 4 1 0 -0.948885 -0.000000 3.067007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.284000 0.000000 3 H 4.759173 0.967291 0.000000 4 H 4.723062 0.965404 1.509474 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.2262653 1.2644486 1.2608271 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.9665789192 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 off. Nuclear repulsion after empirical dispersion term = 44.9658083268 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004457 0.000000 -0.011174 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70188480 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000030244 -0.000000000 0.001983077 2 8 0.001715760 -0.000000000 -0.003179273 3 1 -0.001760724 0.000000000 0.001206216 4 1 0.000075209 0.000000000 -0.000010019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179273 RMS 0.001339962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230149 RMS 0.001093218 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 183 out of 501 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 R4 A1 R1 0.06086 R2 -0.00820 0.01932 R3 0.20419 -0.04572 1.30457 R4 -0.01363 0.00661 0.13926 0.60455 A1 0.00325 -0.00665 0.18304 0.01284 0.16524 A2 -0.04228 0.02613 -0.25129 -0.01585 -0.04280 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.07332 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00389 0.01218 0.13593 0.58094 1.37923 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.99254622D-06 EMin= 3.89187718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01499196 RMS(Int)= 0.00013688 Iteration 2 RMS(Cart)= 0.00012388 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002054 Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.98531 -0.00182 0.00000 0.00000 -0.00000 9.98531 R2 8.99353 -0.00016 0.00000 0.02910 0.02914 9.02267 R3 1.82791 -0.00223 0.00000 -0.00402 -0.00400 1.82392 R4 1.82435 -0.00005 0.00000 0.00004 0.00004 1.82439 A1 1.79259 -0.00010 0.00000 0.00030 0.00030 1.79290 A2 2.06107 -0.00021 0.00000 -0.01810 -0.01805 2.04302 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.026036 0.001800 NO RMS Displacement 0.014968 0.001200 NO Predicted change in Energy=-3.946021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.134549 0.000000 -1.585081 2 8 0 -0.223393 0.000000 3.698171 3 1 0 0.562811 -0.000000 3.138309 4 1 0 -0.942877 -0.000000 3.054439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.284000 0.000000 3 H 4.774592 0.965175 0.000000 4 H 4.709410 0.965427 1.508022 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.3089488 1.2643946 1.2607824 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.9752065535 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 off. Nuclear repulsion after empirical dispersion term = 44.9744360278 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007993 -0.000000 -0.001124 Rot= 1.000000 -0.000000 -0.000140 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70188877 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000030578 -0.000000000 0.001982603 2 8 0.000120226 -0.000000000 -0.002034190 3 1 -0.000108616 0.000000000 0.000047030 4 1 0.000018968 0.000000000 0.000004557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034190 RMS 0.000821504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001547172 RMS 0.000664979 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 183 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.97D-06 DEPred=-3.95D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 5.0454D-01 1.0352D-01 Trust test= 1.01D+00 RLast= 3.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05951 R2 -0.00743 0.01907 R3 0.19660 -0.04193 1.26347 R4 -0.01425 0.00713 0.13526 0.60440 A1 0.00248 -0.00609 0.17837 0.01259 0.16487 A2 -0.04048 0.02517 -0.24132 -0.01495 -0.04173 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.07093 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01218 0.13603 0.58085 1.33866 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40995601D-08 EMin= 4.01916691D-03 Quartic linear search produced a step of 0.00393. Iteration 1 RMS(Cart)= 0.00045373 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.98531 -0.00155 -0.00000 0.00000 0.00000 9.98531 R2 9.02267 -0.00043 0.00011 -0.00093 -0.00082 9.02185 R3 1.82392 -0.00037 -0.00002 0.00000 -0.00002 1.82390 R4 1.82439 -0.00002 0.00000 -0.00000 -0.00000 1.82439 A1 1.79290 -0.00002 0.00000 0.00002 0.00002 1.79292 A2 2.04302 -0.00061 -0.00007 0.00063 0.00056 2.04358 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-8.102390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.284 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.7746 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7256 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.0565 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830456 RMS(Int)= 0.00405170 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00405167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00405167 Iteration 1 RMS(Cart)= 0.00185612 RMS(Int)= 0.00090621 Iteration 2 RMS(Cart)= 0.00041515 RMS(Int)= 0.00098177 Iteration 3 RMS(Cart)= 0.00009289 RMS(Int)= 0.00101727 Iteration 4 RMS(Cart)= 0.00002078 RMS(Int)= 0.00102599 Iteration 5 RMS(Cart)= 0.00000465 RMS(Int)= 0.00102798 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00102843 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.131712 -0.000000 -1.593636 2 8 0 -0.221225 -0.000000 3.701608 3 1 0 0.561504 0.000000 3.133374 4 1 0 -0.946574 0.000000 3.064492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.296000 0.000000 3 H 4.777570 0.967240 0.000000 4 H 4.728864 0.965427 1.509651 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.1900315 1.2586471 1.2550585 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.8833288142 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 off. Nuclear repulsion after empirical dispersion term = 44.8825611775 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004526 -0.000000 -0.011147 Rot= 1.000000 -0.000000 0.000098 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70183989 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029467 0.000000000 0.001968459 2 8 0.001719945 0.000000000 -0.003146762 3 1 -0.001771693 -0.000000000 0.001186387 4 1 0.000081214 -0.000000000 -0.000008083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146762 RMS 0.001331950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227104 RMS 0.001088657 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 184 out of 501 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 R4 A1 R1 0.05951 R2 -0.00743 0.01907 R3 0.19660 -0.04193 1.26347 R4 -0.01425 0.00713 0.13526 0.60440 A1 0.00248 -0.00609 0.17837 0.01259 0.16487 A2 -0.04048 0.02517 -0.24132 -0.01495 -0.04173 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.07093 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00400 0.01218 0.13602 0.58086 1.33688 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.77923990D-06 EMin= 4.00470531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01424080 RMS(Int)= 0.00012331 Iteration 2 RMS(Cart)= 0.00011187 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001776 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.00799 -0.00180 0.00000 0.00000 -0.00000 10.00799 R2 9.02830 -0.00016 0.00000 0.02778 0.02781 9.05610 R3 1.82782 -0.00223 0.00000 -0.00395 -0.00394 1.82388 R4 1.82439 -0.00006 0.00000 0.00003 0.00003 1.82443 A1 1.79292 -0.00011 0.00000 0.00030 0.00030 1.79323 A2 2.05312 -0.00021 0.00000 -0.01714 -0.01710 2.03603 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.024816 0.001800 NO RMS Displacement 0.014221 0.001200 NO Predicted change in Energy=-3.846786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.136294 -0.000000 -1.594258 2 8 0 -0.225461 -0.000000 3.700992 3 1 0 0.564521 0.000000 3.146506 4 1 0 -0.940773 0.000000 3.052598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.296000 0.000000 3 H 4.792284 0.965156 0.000000 4 H 4.715978 0.965445 1.508220 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.3047997 1.2585911 1.2550119 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.8918266610 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 off. Nuclear repulsion after empirical dispersion term = 44.8910590800 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007563 -0.000000 -0.001145 Rot= 1.000000 -0.000000 -0.000134 -0.000000 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70184376 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029767 0.000000000 0.001968070 2 8 0.000137482 0.000000000 -0.002028581 3 1 -0.000132211 -0.000000000 0.000054789 4 1 0.000024497 -0.000000000 0.000005723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028581 RMS 0.000817993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538358 RMS 0.000661596 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 184 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.85D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8638D-02 Trust test= 1.01D+00 RLast= 3.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05789 R2 -0.00659 0.01895 R3 0.18700 -0.03767 1.20807 R4 -0.01510 0.00782 0.12972 0.60418 A1 0.00145 -0.00536 0.17183 0.01222 0.16435 A2 -0.03831 0.02417 -0.22876 -0.01374 -0.04028 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.06809 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.01218 0.13620 0.58074 1.28123 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.24389083D-08 EMin= 4.18345559D-03 Quartic linear search produced a step of 0.00422. Iteration 1 RMS(Cart)= 0.00057868 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.00799 -0.00154 -0.00000 0.00000 0.00000 10.00799 R2 9.05610 -0.00042 0.00012 -0.00117 -0.00106 9.05505 R3 1.82388 -0.00039 -0.00002 0.00000 -0.00002 1.82387 R4 1.82443 -0.00002 0.00000 -0.00000 -0.00000 1.82442 A1 1.79323 -0.00002 0.00000 0.00002 0.00002 1.79325 A2 2.03603 -0.00060 -0.00007 0.00078 0.00071 2.03674 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.253884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.296 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.7923 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7444 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.6559 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831190 RMS(Int)= 0.00404510 Iteration 2 RMS(Cart)= 0.00001614 RMS(Int)= 0.00404507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00404507 Iteration 1 RMS(Cart)= 0.00185176 RMS(Int)= 0.00090180 Iteration 2 RMS(Cart)= 0.00041283 RMS(Int)= 0.00097682 Iteration 3 RMS(Cart)= 0.00009207 RMS(Int)= 0.00101195 Iteration 4 RMS(Cart)= 0.00002053 RMS(Int)= 0.00102055 Iteration 5 RMS(Cart)= 0.00000458 RMS(Int)= 0.00102251 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00102295 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.133425 -0.000000 -1.602798 2 8 0 -0.223236 -0.000000 3.704442 3 1 0 0.563213 0.000000 3.141449 4 1 0 -0.944559 0.000000 3.062744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.308000 0.000000 3 H 4.795121 0.967194 0.000000 4 H 4.735527 0.965444 1.509825 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.1647783 1.2528849 1.2493288 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.8004655893 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 off. Nuclear repulsion after empirical dispersion term = 44.7997008578 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004589 0.000000 -0.011123 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70179528 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028729 0.000000000 0.001953997 2 8 0.001722462 0.000000000 -0.003115876 3 1 -0.001780397 -0.000000000 0.001168213 4 1 0.000086664 -0.000000000 -0.000006333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115876 RMS 0.001324027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223289 RMS 0.001083978 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 185 out of 501 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 R4 A1 R1 0.05789 R2 -0.00659 0.01895 R3 0.18700 -0.03767 1.20807 R4 -0.01510 0.00782 0.12972 0.60418 A1 0.00145 -0.00536 0.17183 0.01222 0.16435 A2 -0.03831 0.02417 -0.22876 -0.01374 -0.04028 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.06809 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00417 0.01218 0.13619 0.58074 1.27952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.60626535D-06 EMin= 4.16854446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01340937 RMS(Int)= 0.00010909 Iteration 2 RMS(Cart)= 0.00009927 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03067 -0.00179 0.00000 0.00000 -0.00000 10.03067 R2 9.06147 -0.00016 0.00000 0.02628 0.02630 9.08777 R3 1.82773 -0.00222 0.00000 -0.00390 -0.00389 1.82384 R4 1.82443 -0.00006 0.00000 0.00003 0.00003 1.82445 A1 1.79325 -0.00011 0.00000 0.00030 0.00030 1.79355 A2 2.04630 -0.00020 0.00000 -0.01608 -0.01605 2.03025 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.023449 0.001800 NO RMS Displacement 0.013393 0.001200 NO Predicted change in Energy=-3.767470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.137728 -0.000000 -1.603424 2 8 0 -0.227189 -0.000000 3.703822 3 1 0 0.565924 0.000000 3.153858 4 1 0 -0.939013 0.000000 3.051583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.308000 0.000000 3 H 4.809040 0.965137 0.000000 4 H 4.723468 0.965458 1.508409 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.3011101 1.2528279 1.2492813 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.8088696096 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 off. Nuclear repulsion after empirical dispersion term = 44.8081049260 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.007090 0.000000 -0.001150 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70179908 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029014 0.000000000 0.001953629 2 8 0.000150128 0.000000000 -0.002020026 3 1 -0.000150461 -0.000000000 0.000059593 4 1 0.000029348 -0.000000000 0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020026 RMS 0.000813821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528747 RMS 0.000657865 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 185 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.77D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3172D-02 Trust test= 1.01D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05605 R2 -0.00575 0.01898 R3 0.17579 -0.03324 1.14104 R4 -0.01614 0.00865 0.12275 0.60387 A1 0.00019 -0.00449 0.16360 0.01174 0.16367 A2 -0.03589 0.02319 -0.21421 -0.01224 -0.03851 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.06493 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01218 0.13645 0.58058 1.21156 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.15970181D-08 EMin= 4.40129793D-03 Quartic linear search produced a step of 0.00470. Iteration 1 RMS(Cart)= 0.00068975 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03067 -0.00153 -0.00000 0.00000 0.00000 10.03067 R2 9.08777 -0.00042 0.00012 -0.00139 -0.00127 9.08650 R3 1.82384 -0.00040 -0.00002 0.00000 -0.00002 1.82383 R4 1.82445 -0.00003 0.00000 -0.00001 -0.00000 1.82445 A1 1.79355 -0.00003 0.00000 0.00002 0.00002 1.79357 A2 2.03025 -0.00059 -0.00008 0.00093 0.00085 2.03110 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-1.726000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.308 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.809 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7629 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.3247 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831805 RMS(Int)= 0.00403963 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00403960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403960 Iteration 1 RMS(Cart)= 0.00184817 RMS(Int)= 0.00089815 Iteration 2 RMS(Cart)= 0.00041091 RMS(Int)= 0.00097273 Iteration 3 RMS(Cart)= 0.00009139 RMS(Int)= 0.00100755 Iteration 4 RMS(Cart)= 0.00002033 RMS(Int)= 0.00101606 Iteration 5 RMS(Cart)= 0.00000452 RMS(Int)= 0.00101798 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00101841 Iteration 7 RMS(Cart)= 0.00000022 RMS(Int)= 0.00101851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.134830 -0.000000 -1.611952 2 8 0 -0.224915 -0.000000 3.707285 3 1 0 0.564615 0.000000 3.148693 4 1 0 -0.942877 0.000000 3.061812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.320000 0.000000 3 H 4.811752 0.967151 0.000000 4 H 4.743101 0.965457 1.509993 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.1433346 1.2471624 1.2436385 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.7180033261 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 off. Nuclear repulsion after empirical dispersion term = 44.7172414517 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004644 -0.000000 -0.011101 Rot= 1.000000 -0.000000 0.000096 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70175100 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028046 0.000000000 0.001939648 2 8 0.001722476 0.000000000 -0.003086245 3 1 -0.001785772 -0.000000000 0.001151435 4 1 0.000091342 -0.000000000 -0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086245 RMS 0.001315865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217667 RMS 0.001078854 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 186 out of 501 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 R4 A1 R1 0.05605 R2 -0.00575 0.01898 R3 0.17579 -0.03324 1.14104 R4 -0.01614 0.00865 0.12275 0.60387 A1 0.00019 -0.00449 0.16360 0.01174 0.16367 A2 -0.03589 0.02319 -0.21421 -0.01224 -0.03851 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.06493 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00439 0.01218 0.13644 0.58058 1.20994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.47123858D-06 EMin= 4.38572527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01251199 RMS(Int)= 0.00009470 Iteration 2 RMS(Cart)= 0.00008650 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001231 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00177 0.00000 0.00000 -0.00000 10.05334 R2 9.09289 -0.00017 0.00000 0.02464 0.02466 9.11755 R3 1.82765 -0.00222 0.00000 -0.00386 -0.00385 1.82380 R4 1.82445 -0.00006 0.00000 0.00002 0.00002 1.82446 A1 1.79357 -0.00012 0.00000 0.00029 0.00029 1.79386 A2 2.04066 -0.00020 0.00000 -0.01495 -0.01492 2.02574 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.021960 0.001800 NO RMS Displacement 0.012499 0.001200 NO Predicted change in Energy=-3.706694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.138835 -0.000000 -1.612575 2 8 0 -0.228559 -0.000000 3.706669 3 1 0 0.567019 0.000000 3.160314 4 1 0 -0.937632 0.000000 3.051430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.320000 0.000000 3 H 4.824800 0.965116 0.000000 4 H 4.731915 0.965465 1.508586 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.2908970 1.2471055 1.2435911 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.7263476496 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 off. Nuclear repulsion after empirical dispersion term = 44.7255858184 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006581 0.000000 -0.001140 Rot= 1.000000 0.000000 -0.000121 0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70175474 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028336 0.000000000 0.001939256 2 8 0.000157432 0.000000000 -0.002008257 3 1 -0.000162454 -0.000000000 0.000061256 4 1 0.000033359 -0.000000000 0.000007745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008257 RMS 0.000808843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518304 RMS 0.000653662 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 186 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.71D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7223D-02 Trust test= 1.01D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05408 R2 -0.00494 0.01918 R3 0.16352 -0.02900 1.06581 R4 -0.01735 0.00958 0.11457 0.60350 A1 -0.00127 -0.00352 0.15396 0.01115 0.16284 A2 -0.03331 0.02231 -0.19842 -0.01051 -0.03648 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06161 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.01218 0.13679 0.58035 1.13329 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.07072694D-08 EMin= 4.67394296D-03 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00078509 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00152 -0.00000 0.00000 0.00000 10.05334 R2 9.11755 -0.00042 0.00013 -0.00158 -0.00145 9.11610 R3 1.82380 -0.00041 -0.00002 0.00000 -0.00002 1.82379 R4 1.82446 -0.00003 0.00000 -0.00001 -0.00001 1.82446 A1 1.79386 -0.00003 0.00000 0.00001 0.00001 1.79388 A2 2.02574 -0.00059 -0.00008 0.00105 0.00097 2.02671 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-2.184202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.32 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8248 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7807 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.0665 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832307 RMS(Int)= 0.00403532 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00403528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403528 Iteration 1 RMS(Cart)= 0.00184537 RMS(Int)= 0.00089528 Iteration 2 RMS(Cart)= 0.00040942 RMS(Int)= 0.00096952 Iteration 3 RMS(Cart)= 0.00009086 RMS(Int)= 0.00100410 Iteration 4 RMS(Cart)= 0.00002017 RMS(Int)= 0.00101252 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.00101443 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00101485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.135913 -0.000000 -1.621091 2 8 0 -0.226242 -0.000000 3.710143 3 1 0 0.565707 0.000000 3.155055 4 1 0 -0.941560 0.000000 3.061731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.332000 0.000000 3 H 4.827406 0.967112 0.000000 4 H 4.751620 0.965463 1.510153 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.1190941 1.2414802 1.2379881 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.6359539875 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 off. Nuclear repulsion after empirical dispersion term = 44.6351949245 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004690 0.000000 -0.011083 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70170707 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027433 0.000000000 0.001925386 2 8 0.001719540 0.000000000 -0.003057736 3 1 -0.001787200 -0.000000000 0.001136007 4 1 0.000095092 -0.000000000 -0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003057736 RMS 0.001307290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209658 RMS 0.001073102 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 187 out of 501 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 R4 A1 R1 0.05408 R2 -0.00494 0.01918 R3 0.16352 -0.02900 1.06581 R4 -0.01735 0.00958 0.11457 0.60350 A1 -0.00127 -0.00352 0.15396 0.01115 0.16284 A2 -0.03331 0.02231 -0.19842 -0.01051 -0.03648 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.06161 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00466 0.01218 0.13678 0.58035 1.13177 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.37142910D-06 EMin= 4.65748209D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01156480 RMS(Int)= 0.00008060 Iteration 2 RMS(Cart)= 0.00007395 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.07602 -0.00176 0.00000 0.00000 0.00000 10.07602 R2 9.12247 -0.00017 0.00000 0.02288 0.02290 9.14537 R3 1.82758 -0.00221 0.00000 -0.00382 -0.00381 1.82376 R4 1.82446 -0.00007 0.00000 0.00001 0.00001 1.82447 A1 1.79388 -0.00012 0.00000 0.00028 0.00028 1.79416 A2 2.03628 -0.00020 0.00000 -0.01375 -0.01373 2.02255 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.020377 0.001800 NO RMS Displacement 0.011554 0.001200 NO Predicted change in Energy=-3.662069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.139604 0.000000 -1.621702 2 8 0 -0.229559 0.000000 3.709539 3 1 0 0.567808 -0.000000 3.165838 4 1 0 -0.936652 -0.000000 3.052163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.332000 0.000000 3 H 4.839522 0.965093 0.000000 4 H 4.741340 0.965466 1.508749 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.2682837 1.2414242 1.2379414 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.6442683170 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 off. Nuclear repulsion after empirical dispersion term = 44.6435092949 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.006046 0.000000 -0.001116 Rot= 1.000000 0.000000 -0.000114 0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70171076 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027745 -0.000000000 0.001924941 2 8 0.000159151 -0.000000000 -0.001993294 3 1 -0.000167810 0.000000000 0.000059860 4 1 0.000036404 0.000000000 0.000008494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993294 RMS 0.000803008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507061 RMS 0.000648930 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 187 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.66D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.0454D-01 8.0906D-02 Trust test= 1.01D+00 RLast= 2.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05206 R2 -0.00421 0.01956 R3 0.15075 -0.02530 0.98630 R4 -0.01868 0.01059 0.10545 0.60306 A1 -0.00286 -0.00250 0.14329 0.01047 0.16191 A2 -0.03069 0.02159 -0.18216 -0.00861 -0.03426 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.05829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.01218 0.13725 0.58003 1.05055 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.90576378D-08 EMin= 5.00067164D-03 Quartic linear search produced a step of 0.00581. Iteration 1 RMS(Cart)= 0.00086707 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.07602 -0.00151 0.00000 0.00000 0.00000 10.07602 R2 9.14537 -0.00041 0.00013 -0.00174 -0.00161 9.14376 R3 1.82376 -0.00041 -0.00002 0.00000 -0.00002 1.82374 R4 1.82447 -0.00003 0.00000 -0.00001 -0.00001 1.82446 A1 1.79416 -0.00003 0.00000 0.00001 0.00001 1.79417 A2 2.02255 -0.00058 -0.00008 0.00115 0.00107 2.02363 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-2.586964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.332 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8395 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7979 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.8836 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832699 RMS(Int)= 0.00403219 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00403215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403215 Iteration 1 RMS(Cart)= 0.00184340 RMS(Int)= 0.00089321 Iteration 2 RMS(Cart)= 0.00040835 RMS(Int)= 0.00096719 Iteration 3 RMS(Cart)= 0.00009049 RMS(Int)= 0.00100159 Iteration 4 RMS(Cart)= 0.00002005 RMS(Int)= 0.00100996 Iteration 5 RMS(Cart)= 0.00000444 RMS(Int)= 0.00101185 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00101227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.136662 0.000000 -1.630211 2 8 0 -0.227206 0.000000 3.713022 3 1 0 0.566492 -0.000000 3.160499 4 1 0 -0.940631 -0.000000 3.062527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.344000 0.000000 3 H 4.842038 0.967076 0.000000 4 H 4.761109 0.965463 1.510304 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.0860083 1.2358381 1.2323774 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.5543177173 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 off. Nuclear repulsion after empirical dispersion term = 44.5535614216 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004728 0.000000 -0.011069 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70166350 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026900 -0.000000000 0.001911191 2 8 0.001713932 -0.000000000 -0.003030684 3 1 -0.001784923 0.000000000 0.001122313 4 1 0.000097892 0.000000000 -0.000002820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030684 RMS 0.001298432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199578 RMS 0.001066823 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 188 out of 501 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 R4 A1 R1 0.05206 R2 -0.00421 0.01956 R3 0.15075 -0.02530 0.98630 R4 -0.01868 0.01059 0.10545 0.60306 A1 -0.00286 -0.00250 0.14329 0.01047 0.16191 A2 -0.03069 0.02159 -0.18216 -0.00861 -0.03426 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 A2 D1 A2 0.05829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00498 0.01218 0.13724 0.58003 1.04914 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.30679613D-06 EMin= 4.98307473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01058772 RMS(Int)= 0.00006725 Iteration 2 RMS(Cart)= 0.00006203 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09870 -0.00174 0.00000 0.00000 0.00000 10.09870 R2 9.15012 -0.00017 0.00000 0.02105 0.02106 9.17119 R3 1.82751 -0.00220 0.00000 -0.00380 -0.00379 1.82372 R4 1.82446 -0.00007 0.00000 -0.00001 -0.00001 1.82446 A1 1.79417 -0.00012 0.00000 0.00027 0.00027 1.79444 A2 2.03319 -0.00020 0.00000 -0.01252 -0.01250 2.02069 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.018734 0.001800 NO RMS Displacement 0.010580 0.001200 NO Predicted change in Energy=-3.635935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.140031 0.000000 -1.630803 2 8 0 -0.230184 0.000000 3.712436 3 1 0 0.568296 -0.000000 3.170413 4 1 0 -0.936088 -0.000000 3.053791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.344000 0.000000 3 H 4.853185 0.965070 0.000000 4 H 4.751750 0.965460 1.508897 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.2288520 1.2357840 1.2323325 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.5626356310 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 off. Nuclear repulsion after empirical dispersion term = 44.5618793762 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005496 -0.000000 -0.001080 Rot= 1.000000 -0.000000 -0.000107 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70166716 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027251 -0.000000000 0.001910684 2 8 0.000155495 -0.000000000 -0.001975389 3 1 -0.000166634 0.000000000 0.000055696 4 1 0.000038390 0.000000000 0.000009009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975389 RMS 0.000796357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495100 RMS 0.000643681 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 188 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4364D-02 Trust test= 1.01D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05007 R2 -0.00361 0.02013 R3 0.13804 -0.02240 0.90630 R4 -0.02008 0.01163 0.09572 0.60258 A1 -0.00453 -0.00147 0.13199 0.00973 0.16088 A2 -0.02814 0.02109 -0.16621 -0.00660 -0.03194 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05512 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.01218 0.13782 0.57954 0.96740 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.55326503D-08 EMin= 5.37826511D-03 Quartic linear search produced a step of 0.00637. Iteration 1 RMS(Cart)= 0.00092748 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09870 -0.00150 0.00000 0.00000 0.00000 10.09870 R2 9.17119 -0.00041 0.00013 -0.00186 -0.00173 9.16946 R3 1.82372 -0.00040 -0.00002 0.00000 -0.00002 1.82370 R4 1.82446 -0.00003 -0.00000 -0.00001 -0.00001 1.82445 A1 1.79444 -0.00004 0.00000 0.00001 0.00001 1.79445 A2 2.02069 -0.00057 -0.00008 0.00123 0.00115 2.02184 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-2.844922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.344 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8532 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8141 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.7771 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833000 RMS(Int)= 0.00403029 Iteration 2 RMS(Cart)= 0.00001625 RMS(Int)= 0.00403026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403026 Iteration 1 RMS(Cart)= 0.00184220 RMS(Int)= 0.00089187 Iteration 2 RMS(Cart)= 0.00040768 RMS(Int)= 0.00096569 Iteration 3 RMS(Cart)= 0.00009025 RMS(Int)= 0.00099999 Iteration 4 RMS(Cart)= 0.00001998 RMS(Int)= 0.00100833 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00101021 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00101063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.137076 0.000000 -1.639306 2 8 0 -0.227804 0.000000 3.715925 3 1 0 0.566974 -0.000000 3.165015 4 1 0 -0.940101 -0.000000 3.064204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.356000 0.000000 3 H 4.855634 0.967044 0.000000 4 H 4.771568 0.965457 1.510443 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.0404163 1.2302365 1.2268066 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.4731006006 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 off. Nuclear repulsion after empirical dispersion term = 44.4723470296 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004753 -0.000000 -0.011060 Rot= 1.000000 -0.000000 0.000093 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70162029 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026455 -0.000000000 0.001897059 2 8 0.001705691 -0.000000000 -0.003005090 3 1 -0.001778772 0.000000000 0.001110419 4 1 0.000099536 0.000000000 -0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005090 RMS 0.001289265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002187283 RMS 0.001059967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 189 out of 501 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 R4 A1 R1 0.05007 R2 -0.00361 0.02013 R3 0.13804 -0.02240 0.90630 R4 -0.02008 0.01163 0.09572 0.60258 A1 -0.00453 -0.00147 0.13199 0.00973 0.16088 A2 -0.02814 0.02109 -0.16621 -0.00660 -0.03194 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05512 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00536 0.01218 0.13781 0.57954 0.96610 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.26961402D-06 EMin= 5.35929487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00959125 RMS(Int)= 0.00005486 Iteration 2 RMS(Cart)= 0.00005093 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12137 -0.00173 0.00000 0.00000 0.00000 10.12137 R2 9.17582 -0.00017 0.00000 0.01918 0.01918 9.19500 R3 1.82745 -0.00219 0.00000 -0.00378 -0.00378 1.82367 R4 1.82445 -0.00007 0.00000 -0.00002 -0.00002 1.82443 A1 1.79445 -0.00013 0.00000 0.00026 0.00026 1.79471 A2 2.03141 -0.00020 0.00000 -0.01126 -0.01125 2.02016 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.017051 0.001800 NO RMS Displacement 0.009586 0.001200 NO Predicted change in Energy=-3.621898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.140117 -0.000000 -1.639875 2 8 0 -0.230435 -0.000000 3.715364 3 1 0 0.568488 0.000000 3.174038 4 1 0 -0.935943 0.000000 3.056311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.356000 0.000000 3 H 4.865786 0.965046 0.000000 4 H 4.763140 0.965449 1.509031 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.1692937 1.2301846 1.2267638 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.4814416789 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 off. Nuclear repulsion after empirical dispersion term = 44.4806881505 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004935 -0.000000 -0.001036 Rot= 1.000000 -0.000000 -0.000100 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70162395 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026860 0.000000000 0.001896488 2 8 0.000147196 0.000000000 -0.001955107 3 1 -0.000159796 -0.000000000 0.000049317 4 1 0.000039460 -0.000000000 0.000009302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955107 RMS 0.000789045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482580 RMS 0.000638018 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 189 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-06 DEPred=-3.62D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7679D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04818 R2 -0.00317 0.02090 R3 0.12588 -0.02049 0.82930 R4 -0.02152 0.01268 0.08569 0.60206 A1 -0.00623 -0.00045 0.12043 0.00895 0.15981 A2 -0.02575 0.02082 -0.15122 -0.00454 -0.02959 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05222 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.01218 0.13852 0.57880 0.88756 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.99875059D-08 EMin= 5.79860837D-03 Quartic linear search produced a step of 0.00665. Iteration 1 RMS(Cart)= 0.00097238 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12137 -0.00148 0.00000 0.00000 0.00000 10.12137 R2 9.19500 -0.00041 0.00013 -0.00194 -0.00181 9.19319 R3 1.82367 -0.00039 -0.00003 0.00000 -0.00002 1.82365 R4 1.82443 -0.00004 -0.00000 -0.00001 -0.00001 1.82443 A1 1.79471 -0.00004 0.00000 0.00000 0.00000 1.79472 A2 2.02016 -0.00057 -0.00007 0.00128 0.00121 2.02137 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-3.057365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.356 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8658 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8295 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.7466 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833183 RMS(Int)= 0.00402948 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00402945 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00402945 Iteration 1 RMS(Cart)= 0.00184192 RMS(Int)= 0.00089136 Iteration 2 RMS(Cart)= 0.00040746 RMS(Int)= 0.00096512 Iteration 3 RMS(Cart)= 0.00009017 RMS(Int)= 0.00099937 Iteration 4 RMS(Cart)= 0.00001995 RMS(Int)= 0.00100770 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00100957 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00100999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.137154 -0.000000 -1.648375 2 8 0 -0.228036 -0.000000 3.718855 3 1 0 0.567159 0.000000 3.168595 4 1 0 -0.939977 0.000000 3.066763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.368000 0.000000 3 H 4.868188 0.967016 0.000000 4 H 4.782996 0.965445 1.510572 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.9787728 1.2246751 1.2212757 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.3922950856 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 off. Nuclear repulsion after empirical dispersion term = 44.3915441977 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004770 0.000000 -0.011055 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70157746 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026103 0.000000000 0.001882984 2 8 0.001696053 0.000000000 -0.002981821 3 1 -0.001770131 -0.000000000 0.001101177 4 1 0.000100181 -0.000000000 -0.000002340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981821 RMS 0.001280305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174250 RMS 0.001053005 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 190 out of 501 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 R4 A1 R1 0.04818 R2 -0.00317 0.02090 R3 0.12588 -0.02049 0.82930 R4 -0.02152 0.01268 0.08569 0.60206 A1 -0.00623 -0.00045 0.12043 0.00895 0.15981 A2 -0.02575 0.02082 -0.15122 -0.00454 -0.02959 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05222 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00578 0.01218 0.13851 0.57879 0.88638 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.26273350D-06 EMin= 5.77801770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00859851 RMS(Int)= 0.00004378 Iteration 2 RMS(Cart)= 0.00004095 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14405 -0.00172 0.00000 0.00000 0.00000 10.14405 R2 9.19954 -0.00016 0.00000 0.01729 0.01730 9.21684 R3 1.82740 -0.00217 0.00000 -0.00377 -0.00377 1.82363 R4 1.82443 -0.00007 0.00000 -0.00003 -0.00003 1.82440 A1 1.79472 -0.00013 0.00000 0.00025 0.00025 1.79496 A2 2.03093 -0.00019 0.00000 -0.01001 -0.01000 2.02093 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.015368 0.001800 NO RMS Displacement 0.008595 0.001200 NO Predicted change in Energy=-3.622264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.139870 -0.000000 -1.648917 2 8 0 -0.230320 -0.000000 3.718321 3 1 0 0.568394 0.000000 3.176728 4 1 0 -0.936212 0.000000 3.059706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.368000 0.000000 3 H 4.877344 0.965022 0.000000 4 H 4.775488 0.965431 1.509150 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.0888214 1.2246259 1.2212353 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.4006816638 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 off. Nuclear repulsion after empirical dispersion term = 44.3999308214 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004378 -0.000000 -0.000986 Rot= 1.000000 -0.000000 -0.000094 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70158111 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026573 0.000000000 0.001882359 2 8 0.000135387 0.000000000 -0.001933137 3 1 -0.000148293 -0.000000000 0.000041446 4 1 0.000039479 -0.000000000 0.000009332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933137 RMS 0.000781275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469662 RMS 0.000632071 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 190 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.62D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.1017D-02 Trust test= 1.01D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04644 R2 -0.00289 0.02184 R3 0.11469 -0.01968 0.75809 R4 -0.02295 0.01371 0.07568 0.60154 A1 -0.00789 0.00052 0.10903 0.00816 0.15873 A2 -0.02361 0.02081 -0.13769 -0.00250 -0.02730 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04967 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.01218 0.13935 0.57762 0.81418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19650656D-08 EMin= 6.24882389D-03 Quartic linear search produced a step of 0.00670. Iteration 1 RMS(Cart)= 0.00099942 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14405 -0.00147 0.00000 0.00000 0.00000 10.14405 R2 9.21684 -0.00041 0.00012 -0.00198 -0.00187 9.21498 R3 1.82363 -0.00038 -0.00003 0.00000 -0.00002 1.82361 R4 1.82440 -0.00004 -0.00000 -0.00001 -0.00001 1.82439 A1 1.79496 -0.00004 0.00000 0.00000 0.00000 1.79497 A2 2.02093 -0.00057 -0.00007 0.00131 0.00124 2.02217 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-3.139091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.368 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8773 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8439 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.7908 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833270 RMS(Int)= 0.00402981 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00402978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00402978 Iteration 1 RMS(Cart)= 0.00184246 RMS(Int)= 0.00089160 Iteration 2 RMS(Cart)= 0.00040765 RMS(Int)= 0.00096539 Iteration 3 RMS(Cart)= 0.00009022 RMS(Int)= 0.00099966 Iteration 4 RMS(Cart)= 0.00001997 RMS(Int)= 0.00100799 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00100987 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00101029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.136903 -0.000000 -1.657417 2 8 0 -0.227908 -0.000000 3.721813 3 1 0 0.567056 0.000000 3.171258 4 1 0 -0.940251 0.000000 3.070185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.380000 0.000000 3 H 4.879719 0.966995 0.000000 4 H 4.795372 0.965428 1.510692 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.8999930 1.2191536 1.2157841 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.3118941729 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 off. Nuclear repulsion after empirical dispersion term = 44.3111459271 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004777 0.000000 -0.011056 Rot= 1.000000 0.000000 0.000092 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70153499 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025842 0.000000000 0.001868963 2 8 0.001685879 0.000000000 -0.002961343 3 1 -0.001759908 -0.000000000 0.001095054 4 1 0.000099872 -0.000000000 -0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961343 RMS 0.001271870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161408 RMS 0.001046229 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 191 out of 501 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 R4 A1 R1 0.04644 R2 -0.00289 0.02184 R3 0.11469 -0.01968 0.75809 R4 -0.02295 0.01371 0.07568 0.60154 A1 -0.00789 0.00052 0.10903 0.00816 0.15873 A2 -0.02361 0.02081 -0.13769 -0.00250 -0.02730 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04967 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00623 0.01218 0.13934 0.57760 0.81312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.28308589D-06 EMin= 6.22639581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00762474 RMS(Int)= 0.00003413 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00170 0.00000 0.00000 0.00000 10.16673 R2 9.22133 -0.00016 0.00000 0.01544 0.01545 9.23678 R3 1.82735 -0.00216 0.00000 -0.00377 -0.00377 1.82359 R4 1.82439 -0.00007 0.00000 -0.00004 -0.00004 1.82436 A1 1.79497 -0.00013 0.00000 0.00023 0.00023 1.79520 A2 2.03174 -0.00019 0.00000 -0.00879 -0.00878 2.02296 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.007623 0.001200 NO Predicted change in Energy=-3.635516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.139300 -0.000000 -1.657931 2 8 0 -0.229850 -0.000000 3.721307 3 1 0 0.568023 0.000000 3.178514 4 1 0 -0.936880 0.000000 3.063947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.380000 0.000000 3 H 4.887894 0.965000 0.000000 4 H 4.788764 0.965409 1.509258 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.9877585 1.2191074 1.2157464 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.3203431728 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 off. Nuclear repulsion after empirical dispersion term = 44.3195949763 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003831 -0.000000 -0.000933 Rot= 1.000000 -0.000000 -0.000088 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70153866 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026388 0.000000000 0.001868293 2 8 0.000121207 0.000000000 -0.001910179 3 1 -0.000133463 -0.000000000 0.000032751 4 1 0.000038644 -0.000000000 0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910179 RMS 0.000773259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456516 RMS 0.000625993 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 191 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4495D-02 Trust test= 1.01D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04490 R2 -0.00279 0.02293 R3 0.10475 -0.01995 0.69461 R4 -0.02434 0.01470 0.06598 0.60102 A1 -0.00947 0.00142 0.09810 0.00738 0.15767 A2 -0.02174 0.02105 -0.12596 -0.00052 -0.02511 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04753 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.01218 0.14029 0.57564 0.74967 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.13973316D-08 EMin= 6.71064935D-03 Quartic linear search produced a step of 0.00651. Iteration 1 RMS(Cart)= 0.00100711 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00146 0.00000 0.00000 0.00000 10.16673 R2 9.23678 -0.00041 0.00010 -0.00198 -0.00188 9.23490 R3 1.82359 -0.00036 -0.00002 0.00001 -0.00002 1.82357 R4 1.82436 -0.00003 -0.00000 -0.00001 -0.00001 1.82435 A1 1.79520 -0.00004 0.00000 0.00000 0.00000 1.79520 A2 2.02296 -0.00057 -0.00006 0.00131 0.00125 2.02421 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.089456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.38 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8879 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8574 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.907 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833265 RMS(Int)= 0.00403124 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00403120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403120 Iteration 1 RMS(Cart)= 0.00184379 RMS(Int)= 0.00089257 Iteration 2 RMS(Cart)= 0.00040824 RMS(Int)= 0.00096647 Iteration 3 RMS(Cart)= 0.00009042 RMS(Int)= 0.00100083 Iteration 4 RMS(Cart)= 0.00002003 RMS(Int)= 0.00100918 Iteration 5 RMS(Cart)= 0.00000444 RMS(Int)= 0.00101107 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00101149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.136336 -0.000000 -1.666434 2 8 0 -0.227436 -0.000000 3.724796 3 1 0 0.566674 0.000000 3.173036 4 1 0 -0.940909 0.000000 3.074440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.392000 0.000000 3 H 4.890266 0.966979 0.000000 4 H 4.808661 0.965405 1.510804 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.8046541 1.2136716 1.2103316 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.2318871934 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 off. Nuclear repulsion after empirical dispersion term = 44.2311415489 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004773 -0.000000 -0.011062 Rot= 1.000000 -0.000000 0.000091 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70149289 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025670 0.000000000 0.001854986 2 8 0.001676290 0.000000000 -0.002944246 3 1 -0.001749281 -0.000000000 0.001092634 4 1 0.000098661 -0.000000000 -0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944246 RMS 0.001264376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149970 RMS 0.001040019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 192 out of 501 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 R4 A1 R1 0.04490 R2 -0.00279 0.02293 R3 0.10475 -0.01995 0.69461 R4 -0.02434 0.01470 0.06598 0.60102 A1 -0.00947 0.00142 0.09810 0.00738 0.15767 A2 -0.02174 0.02105 -0.12596 -0.00052 -0.02511 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04753 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00669 0.01218 0.14029 0.57560 0.74873 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.32971402D-06 EMin= 6.68622025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00668653 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.18940 -0.00169 0.00000 0.00000 0.00000 10.18940 R2 9.24126 -0.00016 0.00000 0.01365 0.01366 9.25492 R3 1.82733 -0.00215 0.00000 -0.00378 -0.00378 1.82355 R4 1.82435 -0.00007 0.00000 -0.00005 -0.00005 1.82431 A1 1.79520 -0.00013 0.00000 0.00022 0.00022 1.79542 A2 2.03378 -0.00019 0.00000 -0.00760 -0.00760 2.02618 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.012113 0.001800 NO RMS Displacement 0.006686 0.001200 NO Predicted change in Energy=-3.661887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.138427 0.000000 -1.666919 2 8 0 -0.229045 0.000000 3.724319 3 1 0 0.567386 -0.000000 3.179446 4 1 0 -0.937922 -0.000000 3.068992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.392000 0.000000 3 H 4.897492 0.964981 0.000000 4 H 4.802920 0.965381 1.509355 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.8684637 1.2136283 1.2102966 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.2404135782 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 off. Nuclear repulsion after empirical dispersion term = 44.2396679874 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003304 0.000000 -0.000881 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70149658 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026296 -0.000000000 0.001854279 2 8 0.000105899 -0.000000000 -0.001886933 3 1 -0.000116636 0.000000000 0.000023926 4 1 0.000037033 0.000000000 0.000008729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886933 RMS 0.000765201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443296 RMS 0.000619919 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 192 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.66D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 5.0454D-01 4.8236D-02 Trust test= 1.01D+00 RLast= 1.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04358 R2 -0.00285 0.02413 R3 0.09620 -0.02121 0.63992 R4 -0.02564 0.01562 0.05681 0.60054 A1 -0.01095 0.00224 0.08788 0.00664 0.15667 A2 -0.02019 0.02152 -0.11618 0.00134 -0.02308 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04583 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00716 0.01218 0.14132 0.57212 0.69592 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82700171D-08 EMin= 7.16230470D-03 Quartic linear search produced a step of 0.00617. Iteration 1 RMS(Cart)= 0.00099299 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.18940 -0.00144 0.00000 0.00000 0.00000 10.18940 R2 9.25492 -0.00041 0.00008 -0.00194 -0.00185 9.25307 R3 1.82355 -0.00034 -0.00002 0.00001 -0.00002 1.82353 R4 1.82431 -0.00003 -0.00000 -0.00001 -0.00001 1.82430 A1 1.79542 -0.00003 0.00000 -0.00000 0.00000 1.79542 A2 2.02618 -0.00057 -0.00005 0.00128 0.00124 2.02742 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-2.867851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.392 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.8975 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9654 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8702 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.0915 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833184 RMS(Int)= 0.00403377 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00403374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403374 Iteration 1 RMS(Cart)= 0.00184578 RMS(Int)= 0.00089419 Iteration 2 RMS(Cart)= 0.00040918 RMS(Int)= 0.00096829 Iteration 3 RMS(Cart)= 0.00009074 RMS(Int)= 0.00100278 Iteration 4 RMS(Cart)= 0.00002012 RMS(Int)= 0.00101118 Iteration 5 RMS(Cart)= 0.00000446 RMS(Int)= 0.00101308 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00101350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.135472 0.000000 -1.675428 2 8 0 -0.226637 0.000000 3.727802 3 1 0 0.566027 -0.000000 3.173981 4 1 0 -0.941925 -0.000000 3.079484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.404000 0.000000 3 H 4.899885 0.966972 0.000000 4 H 4.822816 0.965378 1.510910 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.6950788 1.2082283 1.2049173 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.1522623774 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 off. Nuclear repulsion after empirical dispersion term = 44.1515192937 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004757 0.000000 -0.011072 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70145113 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025580 -0.000000000 0.001841040 2 8 0.001668237 -0.000000000 -0.002930942 3 1 -0.001739253 0.000000000 0.001094328 4 1 0.000096597 0.000000000 -0.000004427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930942 RMS 0.001258154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002140937 RMS 0.001034686 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 193 out of 501 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 R4 A1 R1 0.04358 R2 -0.00285 0.02413 R3 0.09620 -0.02121 0.63992 R4 -0.02564 0.01562 0.05681 0.60054 A1 -0.01095 0.00224 0.08788 0.00664 0.15667 A2 -0.02019 0.02152 -0.11618 0.00134 -0.02308 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04583 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00714 0.01218 0.14132 0.57203 0.69512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.40087592D-06 EMin= 7.13579797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00579841 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.21208 -0.00168 0.00000 0.00000 0.00000 10.21208 R2 9.25944 -0.00016 0.00000 0.01196 0.01196 9.27140 R3 1.82731 -0.00214 0.00000 -0.00379 -0.00379 1.82352 R4 1.82430 -0.00007 0.00000 -0.00005 -0.00005 1.82425 A1 1.79542 -0.00012 0.00000 0.00021 0.00021 1.79563 A2 2.03698 -0.00018 0.00000 -0.00647 -0.00647 2.03051 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.010595 0.001800 NO RMS Displacement 0.005799 0.001200 NO Predicted change in Energy=-3.698903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.137272 0.000000 -1.675887 2 8 0 -0.227929 0.000000 3.727352 3 1 0 0.566498 -0.000000 3.179587 4 1 0 -0.939305 -0.000000 3.074786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.404000 0.000000 3 H 4.906213 0.964967 0.000000 4 H 4.817899 0.965349 1.509446 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.7345943 1.2081876 1.2048847 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.1608734713 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 off. Nuclear repulsion after empirical dispersion term = 44.1601304457 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002803 -0.000000 -0.000832 Rot= 1.000000 -0.000000 -0.000077 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70145486 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026290 -0.000000000 0.001840298 2 8 0.000090676 -0.000000000 -0.001864062 3 1 -0.000099170 0.000000000 0.000015624 4 1 0.000034785 0.000000000 0.000008141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864062 RMS 0.000757281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430142 RMS 0.000613966 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 193 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-06 DEPred=-3.70D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2352D-02 Trust test= 1.01D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04249 R2 -0.00305 0.02542 R3 0.08911 -0.02331 0.59432 R4 -0.02685 0.01648 0.04835 0.60009 A1 -0.01230 0.00298 0.07856 0.00596 0.15574 A2 -0.01894 0.02218 -0.10834 0.00306 -0.02123 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04454 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.01218 0.14240 0.56561 0.65472 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.34225691D-08 EMin= 7.58099165D-03 Quartic linear search produced a step of 0.00554. Iteration 1 RMS(Cart)= 0.00096369 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.21208 -0.00143 0.00000 0.00000 0.00000 10.21208 R2 9.27140 -0.00041 0.00007 -0.00186 -0.00179 9.26960 R3 1.82352 -0.00033 -0.00002 0.00001 -0.00001 1.82351 R4 1.82425 -0.00003 -0.00000 -0.00001 -0.00001 1.82424 A1 1.79563 -0.00003 0.00000 -0.00000 0.00000 1.79564 A2 2.03051 -0.00057 -0.00004 0.00124 0.00120 2.03171 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-2.625284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.404 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9062 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8823 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.3394 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832996 RMS(Int)= 0.00403718 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00403715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00403715 Iteration 1 RMS(Cart)= 0.00184857 RMS(Int)= 0.00089651 Iteration 2 RMS(Cart)= 0.00041050 RMS(Int)= 0.00097089 Iteration 3 RMS(Cart)= 0.00009119 RMS(Int)= 0.00100558 Iteration 4 RMS(Cart)= 0.00002026 RMS(Int)= 0.00101404 Iteration 5 RMS(Cart)= 0.00000450 RMS(Int)= 0.00101595 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00101638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.134331 0.000000 -1.684404 2 8 0 -0.225534 0.000000 3.730827 3 1 0 0.565127 -0.000000 3.174149 4 1 0 -0.943269 -0.000000 3.085266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.416000 0.000000 3 H 4.908643 0.966973 0.000000 4 H 4.837782 0.965346 1.511013 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.5741049 1.2028229 1.1995406 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.0730033842 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 off. Nuclear repulsion after empirical dispersion term = 44.0722628205 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004732 0.000000 -0.011086 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70140971 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025563 -0.000000000 0.001827112 2 8 0.001662744 -0.000000000 -0.002921990 3 1 -0.001731173 0.000000000 0.001100639 4 1 0.000093993 0.000000000 -0.000005762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921990 RMS 0.001253627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002135616 RMS 0.001030651 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 194 out of 501 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 R4 A1 R1 0.04249 R2 -0.00305 0.02542 R3 0.08911 -0.02331 0.59432 R4 -0.02685 0.01648 0.04835 0.60009 A1 -0.01230 0.00298 0.07856 0.00596 0.15574 A2 -0.01894 0.02218 -0.10834 0.00306 -0.02123 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04454 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00755 0.01218 0.14240 0.56543 0.65410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.49925879D-06 EMin= 7.55241189D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00497897 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.23476 -0.00167 0.00000 0.00000 0.00000 10.23476 R2 9.27599 -0.00015 0.00000 0.01039 0.01039 9.28638 R3 1.82731 -0.00214 0.00000 -0.00381 -0.00381 1.82350 R4 1.82424 -0.00007 0.00000 -0.00006 -0.00006 1.82418 A1 1.79564 -0.00012 0.00000 0.00020 0.00020 1.79584 A2 2.04126 -0.00018 0.00000 -0.00543 -0.00543 2.03584 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.009188 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-3.749078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.135861 -0.000000 -1.684840 2 8 0 -0.226530 -0.000000 3.730401 3 1 0 0.565373 0.000000 3.179011 4 1 0 -0.940989 0.000000 3.081266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.416000 0.000000 3 H 4.914140 0.964957 0.000000 4 H 4.833631 0.965313 1.509530 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.5913368 1.2027847 1.1995101 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.0817103132 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 off. Nuclear repulsion after empirical dispersion term = 44.0809698120 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002339 -0.000000 -0.000789 Rot= 1.000000 -0.000000 -0.000072 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70141348 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026356 0.000000000 0.001826333 2 8 0.000076474 0.000000000 -0.001842108 3 1 -0.000082035 -0.000000000 0.000008365 4 1 0.000031917 -0.000000000 0.000007411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842108 RMS 0.000749626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417155 RMS 0.000608198 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 194 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.6974D-02 Trust test= 1.01D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04163 R2 -0.00337 0.02675 R3 0.08344 -0.02604 0.55745 R4 -0.02793 0.01726 0.04073 0.59970 A1 -0.01349 0.00362 0.07029 0.00535 0.15490 A2 -0.01799 0.02297 -0.10231 0.00461 -0.01959 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04364 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01218 0.14346 0.55428 0.62759 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.70092425D-08 EMin= 7.94731209D-03 Quartic linear search produced a step of 0.00480. Iteration 1 RMS(Cart)= 0.00091661 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.23476 -0.00142 0.00000 0.00000 0.00000 10.23476 R2 9.28638 -0.00040 0.00005 -0.00175 -0.00170 9.28468 R3 1.82350 -0.00031 -0.00002 0.00001 -0.00001 1.82349 R4 1.82418 -0.00003 -0.00000 -0.00001 -0.00001 1.82417 A1 1.79584 -0.00003 0.00000 0.00000 0.00000 1.79584 A2 2.03584 -0.00057 -0.00003 0.00117 0.00114 2.03698 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-2.301326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.416 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9141 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8938 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.645 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832728 RMS(Int)= 0.00404150 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00404147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00404147 Iteration 1 RMS(Cart)= 0.00185199 RMS(Int)= 0.00089943 Iteration 2 RMS(Cart)= 0.00041215 RMS(Int)= 0.00097416 Iteration 3 RMS(Cart)= 0.00009175 RMS(Int)= 0.00100909 Iteration 4 RMS(Cart)= 0.00002043 RMS(Int)= 0.00101763 Iteration 5 RMS(Cart)= 0.00000455 RMS(Int)= 0.00101957 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00102000 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.132940 -0.000000 -1.693367 2 8 0 -0.224156 -0.000000 3.733866 3 1 0 0.563991 0.000000 3.173617 4 1 0 -0.944902 0.000000 3.091722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.428000 0.000000 3 H 4.916630 0.966982 0.000000 4 H 4.853490 0.965311 1.511114 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.4465956 1.1974546 1.1942005 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.9940968819 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 off. Nuclear repulsion after empirical dispersion term = 43.9933587974 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004697 -0.000000 -0.011105 Rot= 1.000000 -0.000000 0.000089 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70136861 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025610 0.000000000 0.001813197 2 8 0.001660310 0.000000000 -0.002917445 3 1 -0.001725561 -0.000000000 0.001111649 4 1 0.000090861 -0.000000000 -0.000007402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917445 RMS 0.001250936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134463 RMS 0.001028063 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 195 out of 501 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 R4 A1 R1 0.04163 R2 -0.00337 0.02675 R3 0.08344 -0.02604 0.55745 R4 -0.02793 0.01726 0.04073 0.59970 A1 -0.01349 0.00362 0.07029 0.00535 0.15490 A2 -0.01799 0.02297 -0.10231 0.00461 -0.01959 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04364 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00792 0.01218 0.14346 0.55396 0.62719 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.62301603D-06 EMin= 7.91678912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424145 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.25743 -0.00167 0.00000 0.00000 0.00000 10.25743 R2 9.29108 -0.00015 0.00000 0.00897 0.00897 9.30005 R3 1.82733 -0.00213 0.00000 -0.00384 -0.00384 1.82349 R4 1.82417 -0.00006 0.00000 -0.00007 -0.00007 1.82410 A1 1.79584 -0.00012 0.00000 0.00019 0.00019 1.79603 A2 2.04653 -0.00017 0.00000 -0.00447 -0.00447 2.04206 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.007915 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-3.812227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.134225 0.000000 -1.693783 2 8 0 -0.224881 0.000000 3.733460 3 1 0 0.564030 -0.000000 3.177806 4 1 0 -0.942930 -0.000000 3.088356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.428000 0.000000 3 H 4.921376 0.964952 0.000000 4 H 4.850037 0.965274 1.509612 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.4442491 1.1974185 1.1941719 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 44.0029084930 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 off. Nuclear repulsion after empirical dispersion term = 44.0021704751 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001917 0.000000 -0.000752 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70137244 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026482 -0.000000000 0.001812374 2 8 0.000063904 -0.000000000 -0.001821375 3 1 -0.000066018 0.000000000 0.000002448 4 1 0.000028596 0.000000000 0.000006554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821375 RMS 0.000742300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404417 RMS 0.000602658 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 195 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.81D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2200D-02 Trust test= 1.01D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04097 R2 -0.00378 0.02807 R3 0.07909 -0.02916 0.52851 R4 -0.02889 0.01796 0.03404 0.59936 A1 -0.01452 0.00416 0.06311 0.00482 0.15418 A2 -0.01731 0.02386 -0.09790 0.00598 -0.01817 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04307 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01218 0.14446 0.53884 0.61301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92725114D-08 EMin= 8.24801312D-03 Quartic linear search produced a step of 0.00408. Iteration 1 RMS(Cart)= 0.00084801 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.25743 -0.00140 0.00000 0.00000 -0.00000 10.25743 R2 9.30005 -0.00040 0.00004 -0.00161 -0.00157 9.29848 R3 1.82349 -0.00029 -0.00002 0.00001 -0.00001 1.82348 R4 1.82410 -0.00003 -0.00000 -0.00001 -0.00001 1.82410 A1 1.79603 -0.00003 0.00000 0.00000 0.00000 1.79603 A2 2.04206 -0.00057 -0.00002 0.00107 0.00106 2.04312 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.937732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.428 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9214 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9653 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9049 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.0014 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832378 RMS(Int)= 0.00404661 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00404658 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00404658 Iteration 1 RMS(Cart)= 0.00185596 RMS(Int)= 0.00090289 Iteration 2 RMS(Cart)= 0.00041409 RMS(Int)= 0.00097805 Iteration 3 RMS(Cart)= 0.00009242 RMS(Int)= 0.00101326 Iteration 4 RMS(Cart)= 0.00002063 RMS(Int)= 0.00102190 Iteration 5 RMS(Cart)= 0.00000460 RMS(Int)= 0.00102386 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00102430 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.131330 -0.000000 -1.702322 2 8 0 -0.222537 -0.000000 3.736913 3 1 0 0.562638 0.000000 3.172476 4 1 0 -0.946778 0.000000 3.098772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.440000 0.000000 3 H 4.923947 0.967000 0.000000 4 H 4.869852 0.965272 1.511215 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.3183986 1.1921226 1.1888964 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.9155363940 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 off. Nuclear repulsion after empirical dispersion term = 43.9148007475 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004651 -0.000000 -0.011126 Rot= 1.000000 -0.000000 0.000089 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70132781 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025711 0.000000000 0.001799305 2 8 0.001661093 0.000000000 -0.002917165 3 1 -0.001722531 -0.000000000 0.001127228 4 1 0.000087149 -0.000000000 -0.000009368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917165 RMS 0.001250089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137509 RMS 0.001026945 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 196 out of 501 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 R4 A1 R1 0.04097 R2 -0.00378 0.02807 R3 0.07909 -0.02916 0.52851 R4 -0.02889 0.01796 0.03404 0.59936 A1 -0.01452 0.00416 0.06311 0.00482 0.15418 A2 -0.01731 0.02386 -0.09790 0.00598 -0.01817 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04307 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00822 0.01218 0.14445 0.53841 0.61279 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.76925993D-06 EMin= 8.21580994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359988 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00166 0.00000 0.00000 0.00000 10.28011 R2 9.30491 -0.00014 0.00000 0.00773 0.00773 9.31264 R3 1.82736 -0.00214 0.00000 -0.00387 -0.00387 1.82349 R4 1.82410 -0.00006 0.00000 -0.00008 -0.00008 1.82402 A1 1.79603 -0.00012 0.00000 0.00019 0.00019 1.79622 A2 2.05266 -0.00017 0.00000 -0.00363 -0.00363 2.04903 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.006797 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-3.885669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.132400 -0.000000 -1.702724 2 8 0 -0.223022 -0.000000 3.736522 3 1 0 0.562490 0.000000 3.176073 4 1 0 -0.945075 0.000000 3.095967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.440000 0.000000 3 H 4.928035 0.964952 0.000000 4 H 4.867019 0.965232 1.509693 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.2996419 1.1920880 1.1888692 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.9244554682 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 off. Nuclear repulsion after empirical dispersion term = 43.9237198919 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001544 -0.000000 -0.000724 Rot= 1.000000 -0.000000 -0.000065 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70133172 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026656 0.000000000 0.001798428 2 8 0.000053416 0.000000000 -0.001802168 3 1 -0.000051623 -0.000000000 -0.000001846 4 1 0.000024863 -0.000000000 0.000005586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802168 RMS 0.000735359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392025 RMS 0.000597373 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 196 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.89D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 5.0454D-01 2.8123D-02 Trust test= 1.01D+00 RLast= 9.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04052 R2 -0.00425 0.02934 R3 0.07592 -0.03241 0.50650 R4 -0.02970 0.01856 0.02836 0.59909 A1 -0.01539 0.00462 0.05707 0.00438 0.15356 A2 -0.01687 0.02477 -0.09486 0.00715 -0.01697 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04277 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01218 0.14533 0.52320 0.60601 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.10676733D-08 EMin= 8.47754475D-03 Quartic linear search produced a step of 0.00329. Iteration 1 RMS(Cart)= 0.00076345 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00139 0.00000 0.00000 -0.00000 10.28011 R2 9.31264 -0.00040 0.00003 -0.00143 -0.00141 9.31123 R3 1.82349 -0.00028 -0.00001 0.00001 -0.00001 1.82349 R4 1.82402 -0.00002 -0.00000 -0.00000 -0.00000 1.82402 A1 1.79622 -0.00002 0.00000 0.00000 0.00000 1.79622 A2 2.04903 -0.00057 -0.00001 0.00096 0.00095 2.04998 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-1.528132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.44 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.928 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9157 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.401 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831960 RMS(Int)= 0.00405244 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00405241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00405241 Iteration 1 RMS(Cart)= 0.00186038 RMS(Int)= 0.00090682 Iteration 2 RMS(Cart)= 0.00041627 RMS(Int)= 0.00098245 Iteration 3 RMS(Cart)= 0.00009318 RMS(Int)= 0.00101799 Iteration 4 RMS(Cart)= 0.00002086 RMS(Int)= 0.00102673 Iteration 5 RMS(Cart)= 0.00000467 RMS(Int)= 0.00102873 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00102918 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.129535 0.000000 -1.711276 2 8 0 -0.220714 -0.000000 3.739962 3 1 0 0.561091 -0.000000 3.170823 4 1 0 -0.948849 0.000000 3.106329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.452000 0.000000 3 H 4.930705 0.967025 0.000000 4 H 4.886778 0.965230 1.511316 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.1947351 1.1868259 1.1836274 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.8373076704 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 off. Nuclear repulsion after empirical dispersion term = 43.8365744205 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004596 0.000000 -0.011150 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70128731 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025861 0.000000000 0.001785455 2 8 0.001665308 0.000000000 -0.002921199 3 1 -0.001722519 -0.000000000 0.001147347 4 1 0.000083072 -0.000000000 -0.000011603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921199 RMS 0.001251189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145076 RMS 0.001027422 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 197 out of 501 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 R4 A1 R1 0.04052 R2 -0.00425 0.02934 R3 0.07592 -0.03241 0.50650 R4 -0.02970 0.01856 0.02836 0.59909 A1 -0.01539 0.00462 0.05707 0.00438 0.15356 A2 -0.01687 0.02477 -0.09486 0.00715 -0.01697 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04277 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00844 0.01218 0.14533 0.52272 0.60589 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.93951244D-06 EMin= 8.44399873D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307285 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.30279 -0.00165 0.00000 0.00000 0.00000 10.30279 R2 9.31768 -0.00013 0.00000 0.00669 0.00669 9.32437 R3 1.82741 -0.00215 0.00000 -0.00391 -0.00391 1.82350 R4 1.82402 -0.00006 0.00000 -0.00008 -0.00008 1.82394 A1 1.79622 -0.00012 0.00000 0.00018 0.00018 1.79640 A2 2.05953 -0.00016 0.00000 -0.00292 -0.00292 2.05661 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.005865 0.001800 NO RMS Displacement 0.003074 0.001200 NO Predicted change in Energy=-3.970902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.130425 -0.000000 -1.711667 2 8 0 -0.220995 -0.000000 3.739581 3 1 0 0.560783 0.000000 3.173927 4 1 0 -0.947370 0.000000 3.103997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.452000 0.000000 3 H 4.934247 0.964957 0.000000 4 H 4.884466 0.965188 1.509772 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.1639936 1.1867925 1.1836012 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.8463408548 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 off. Nuclear repulsion after empirical dispersion term = 43.8456076783 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001230 -0.000000 -0.000704 Rot= 1.000000 -0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70129130 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026869 0.000000000 0.001784521 2 8 0.000045245 0.000000000 -0.001784669 3 1 -0.000038983 -0.000000000 -0.000004348 4 1 0.000020608 -0.000000000 0.000004496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784669 RMS 0.000728830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380059 RMS 0.000592357 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 197 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.99D-06 DEPred=-3.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 5.0454D-01 2.4852D-02 Trust test= 1.00D+00 RLast= 8.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04024 R2 -0.00473 0.03050 R3 0.07379 -0.03555 0.49028 R4 -0.03036 0.01906 0.02376 0.59888 A1 -0.01608 0.00499 0.05221 0.00402 0.15307 A2 -0.01664 0.02566 -0.09291 0.00810 -0.01601 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04269 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01218 0.14604 0.51015 0.60262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26265481D-08 EMin= 8.63826489D-03 Quartic linear search produced a step of 0.00255. Iteration 1 RMS(Cart)= 0.00065963 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.30279 -0.00138 0.00000 0.00000 -0.00000 10.30279 R2 9.32437 -0.00040 0.00002 -0.00123 -0.00121 9.32317 R3 1.82350 -0.00027 -0.00001 0.00000 -0.00001 1.82350 R4 1.82394 -0.00002 -0.00000 -0.00000 -0.00000 1.82394 A1 1.79640 -0.00002 0.00000 0.00001 0.00001 1.79641 A2 2.05661 -0.00056 -0.00001 0.00083 0.00082 2.05743 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.110842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.452 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9342 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9262 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.8349 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831477 RMS(Int)= 0.00405884 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00405881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00405881 Iteration 1 RMS(Cart)= 0.00186515 RMS(Int)= 0.00091113 Iteration 2 RMS(Cart)= 0.00041866 RMS(Int)= 0.00098728 Iteration 3 RMS(Cart)= 0.00009401 RMS(Int)= 0.00102319 Iteration 4 RMS(Cart)= 0.00002111 RMS(Int)= 0.00103205 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00103408 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00103454 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00103464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.127596 0.000000 -1.720233 2 8 0 -0.218732 -0.000000 3.743007 3 1 0 0.559379 0.000000 3.168774 4 1 0 -0.951058 0.000000 3.114290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.464000 0.000000 3 H 4.937036 0.967057 0.000000 4 H 4.904152 0.965187 1.511420 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0815284 1.1815637 1.1783927 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.7594045690 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 off. Nuclear repulsion after empirical dispersion term = 43.7586736741 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004530 0.000000 -0.011175 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70124709 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026053 0.000000000 0.001771665 2 8 0.001672631 0.000000000 -0.002929129 3 1 -0.001725121 -0.000000000 0.001171535 4 1 0.000078543 -0.000000000 -0.000014071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929129 RMS 0.001254056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156625 RMS 0.001029336 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 198 out of 501 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 R4 A1 R1 0.04024 R2 -0.00473 0.03050 R3 0.07379 -0.03555 0.49028 R4 -0.03036 0.01906 0.02376 0.59888 A1 -0.01608 0.00499 0.05221 0.00402 0.15307 A2 -0.01664 0.02566 -0.09291 0.00810 -0.01601 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04269 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00860 0.01218 0.14604 0.50967 0.60255 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.12977735D-06 EMin= 8.60379925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267270 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32546 -0.00165 0.00000 0.00000 0.00000 10.32546 R2 9.32965 -0.00012 0.00000 0.00590 0.00589 9.33554 R3 1.82747 -0.00216 0.00000 -0.00395 -0.00395 1.82352 R4 1.82394 -0.00005 0.00000 -0.00008 -0.00008 1.82386 A1 1.79641 -0.00011 0.00000 0.00017 0.00017 1.79658 A2 2.06696 -0.00015 0.00000 -0.00236 -0.00236 2.06460 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-4.066015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.128345 0.000000 -1.720618 2 8 0 -0.218851 -0.000000 3.742633 3 1 0 0.558941 -0.000000 3.171495 4 1 0 -0.949752 0.000000 3.112328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.464000 0.000000 3 H 4.940155 0.964965 0.000000 4 H 4.902252 0.965143 1.509853 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.0424677 1.1815311 1.1783671 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.7685547976 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 off. Nuclear repulsion after empirical dispersion term = 43.7678239788 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000983 0.000000 -0.000693 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70125117 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027116 0.000000000 0.001770677 2 8 0.000039287 0.000000000 -0.001768909 3 1 -0.000028156 -0.000000000 -0.000005097 4 1 0.000015984 -0.000000000 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770677 RMS 0.000722709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368571 RMS 0.000587612 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 198 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.08D-06 DEPred=-4.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-03 DXNew= 5.0454D-01 2.2445D-02 Trust test= 1.00D+00 RLast= 7.48D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04012 R2 -0.00520 0.03150 R3 0.07254 -0.03833 0.47879 R4 -0.03086 0.01945 0.02027 0.59872 A1 -0.01660 0.00526 0.04851 0.00376 0.15269 A2 -0.01657 0.02646 -0.09182 0.00883 -0.01529 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04276 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01218 0.14658 0.50042 0.60092 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45743141D-08 EMin= 8.73815856D-03 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.00053566 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32546 -0.00137 0.00000 0.00000 -0.00000 10.32546 R2 9.33554 -0.00040 0.00001 -0.00099 -0.00098 9.33456 R3 1.82352 -0.00026 -0.00001 0.00000 -0.00000 1.82352 R4 1.82386 -0.00001 -0.00000 -0.00000 -0.00000 1.82385 A1 1.79658 -0.00001 0.00000 0.00001 0.00001 1.79659 A2 2.06460 -0.00056 -0.00000 0.00067 0.00067 2.06527 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-7.167103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.464 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9402 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9366 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.293 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830939 RMS(Int)= 0.00406566 Iteration 2 RMS(Cart)= 0.00001625 RMS(Int)= 0.00406562 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406562 Iteration 1 RMS(Cart)= 0.00187018 RMS(Int)= 0.00091573 Iteration 2 RMS(Cart)= 0.00042120 RMS(Int)= 0.00099244 Iteration 3 RMS(Cart)= 0.00009490 RMS(Int)= 0.00102874 Iteration 4 RMS(Cart)= 0.00002138 RMS(Int)= 0.00103774 Iteration 5 RMS(Cart)= 0.00000482 RMS(Int)= 0.00103980 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00104027 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00104037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.125558 0.000000 -1.729199 2 8 0 -0.216640 0.000000 3.746044 3 1 0 0.557538 -0.000000 3.166458 4 1 0 -0.953347 0.000000 3.122535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.476000 0.000000 3 H 4.943083 0.967095 0.000000 4 H 4.921844 0.965143 1.511524 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9836431 1.1763353 1.1731915 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.6818222097 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 off. Nuclear repulsion after empirical dispersion term = 43.6810936286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004453 0.000000 -0.011200 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70120713 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026286 -0.000000000 0.001757949 2 8 0.001682658 -0.000000000 -0.002940440 3 1 -0.001729897 0.000000000 0.001199187 4 1 0.000073525 0.000000000 -0.000016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940440 RMS 0.001258467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171534 RMS 0.001032491 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 199 out of 501 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 R4 A1 R1 0.04012 R2 -0.00520 0.03150 R3 0.07254 -0.03833 0.47879 R4 -0.03086 0.01945 0.02027 0.59872 A1 -0.01660 0.00526 0.04851 0.00376 0.15269 A2 -0.01657 0.02646 -0.09182 0.00883 -0.01529 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04276 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00870 0.01218 0.14658 0.49995 0.60088 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.33703586D-06 EMin= 8.70323489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240860 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.34814 -0.00164 0.00000 0.00000 0.00000 10.34814 R2 9.34107 -0.00011 0.00000 0.00536 0.00536 9.34643 R3 1.82754 -0.00217 0.00000 -0.00400 -0.00400 1.82354 R4 1.82386 -0.00005 0.00000 -0.00009 -0.00009 1.82377 A1 1.79659 -0.00011 0.00000 0.00017 0.00017 1.79676 A2 2.07479 -0.00014 0.00000 -0.00197 -0.00197 2.07282 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-4.169578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.126209 -0.000000 -1.729582 2 8 0 -0.216646 -0.000000 3.745671 3 1 0 0.557008 0.000000 3.168921 4 1 0 -0.952161 0.000000 3.120827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.476000 0.000000 3 H 4.945919 0.964977 0.000000 4 H 4.920230 0.965097 1.509934 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.9391944 1.1763031 1.1731663 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.6910909584 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 off. Nuclear repulsion after empirical dispersion term = 43.6903624556 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000812 -0.000000 -0.000689 Rot= 1.000000 -0.000000 -0.000058 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70121131 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027390 0.000000000 0.001756907 2 8 0.000035362 0.000000000 -0.001754806 3 1 -0.000018977 -0.000000000 -0.000004227 4 1 0.000011005 -0.000000000 0.000002126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756907 RMS 0.000716971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357557 RMS 0.000583115 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 199 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.19D-06 DEPred=-4.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-03 DXNew= 5.0454D-01 2.0925D-02 Trust test= 1.00D+00 RLast= 6.98D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04013 R2 -0.00562 0.03229 R3 0.07201 -0.04054 0.47107 R4 -0.03120 0.01971 0.01793 0.59863 A1 -0.01694 0.00544 0.04599 0.00359 0.15244 A2 -0.01664 0.02712 -0.09137 0.00932 -0.01480 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04293 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00879 0.01218 0.14694 0.49377 0.60009 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.78807259D-03 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00039467 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.34814 -0.00136 0.00000 0.00000 -0.00000 10.34814 R2 9.34643 -0.00040 0.00001 -0.00072 -0.00071 9.34572 R3 1.82354 -0.00026 -0.00001 0.00000 -0.00000 1.82354 R4 1.82377 -0.00001 -0.00000 -0.00000 -0.00000 1.82377 A1 1.79676 -0.00001 0.00000 0.00001 0.00001 1.79677 A2 2.07282 -0.00056 -0.00000 0.00049 0.00049 2.07331 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-3.833693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.476 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9459 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9469 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.7641 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830359 RMS(Int)= 0.00407272 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00407268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407268 Iteration 1 RMS(Cart)= 0.00187533 RMS(Int)= 0.00092051 Iteration 2 RMS(Cart)= 0.00042383 RMS(Int)= 0.00099781 Iteration 3 RMS(Cart)= 0.00009582 RMS(Int)= 0.00103452 Iteration 4 RMS(Cart)= 0.00002167 RMS(Int)= 0.00104364 Iteration 5 RMS(Cart)= 0.00000490 RMS(Int)= 0.00104575 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104623 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.123470 -0.000000 -1.738176 2 8 0 -0.214494 -0.000000 3.749069 3 1 0 0.555612 0.000000 3.164014 4 1 0 -0.955656 0.000000 3.130932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.488000 0.000000 3 H 4.949002 0.967136 0.000000 4 H 4.939711 0.965098 1.511630 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9042212 1.1711401 1.1680234 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.6045577911 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 off. Nuclear repulsion after empirical dispersion term = 43.6038314828 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004367 0.000000 -0.011225 Rot= 1.000000 0.000000 0.000086 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70116742 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026558 0.000000000 0.001744313 2 8 0.001694701 0.000000000 -0.002954322 3 1 -0.001736261 -0.000000000 0.001229395 4 1 0.000068118 -0.000000000 -0.000019386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954322 RMS 0.001264067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188917 RMS 0.001036597 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 200 out of 501 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 R4 A1 R1 0.04013 R2 -0.00562 0.03229 R3 0.07201 -0.04054 0.47107 R4 -0.03120 0.01971 0.01793 0.59863 A1 -0.01694 0.00544 0.04599 0.00359 0.15244 A2 -0.01664 0.02712 -0.09137 0.00932 -0.01480 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04293 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00875 0.01218 0.14694 0.49331 0.60005 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.55791120D-06 EMin= 8.75313807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00228400 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37082 -0.00164 0.00000 0.00000 0.00000 10.37082 R2 9.35226 -0.00010 0.00000 0.00511 0.00511 9.35737 R3 1.82762 -0.00219 0.00000 -0.00405 -0.00405 1.82357 R4 1.82377 -0.00004 0.00000 -0.00009 -0.00009 1.82368 A1 1.79677 -0.00011 0.00000 0.00017 0.00017 1.79694 A2 2.08283 -0.00013 0.00000 -0.00177 -0.00177 2.08106 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.004423 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-4.279966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.124071 0.000000 -1.738561 2 8 0 -0.214438 0.000000 3.748695 3 1 0 0.555033 -0.000000 3.166354 4 1 0 -0.954531 -0.000000 3.129350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.488000 0.000000 3 H 4.951705 0.964991 0.000000 4 H 4.938241 0.965052 1.510018 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.8563484 1.1711081 1.1679983 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.6139458430 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 off. Nuclear repulsion after empirical dispersion term = 43.6132196151 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000723 0.000000 -0.000690 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70117172 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027691 -0.000000000 0.001743220 2 8 0.000033044 -0.000000000 -0.001742065 3 1 -0.000011103 0.000000000 -0.000002087 4 1 0.000005749 0.000000000 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743220 RMS 0.000711549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346955 RMS 0.000578823 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 200 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.29D-06 DEPred=-4.28D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 5.0454D-01 2.0280D-02 Trust test= 1.00D+00 RLast= 6.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04027 R2 -0.00596 0.03283 R3 0.07212 -0.04205 0.46641 R4 -0.03136 0.01985 0.01673 0.59858 A1 -0.01710 0.00552 0.04464 0.00350 0.15231 A2 -0.01682 0.02761 -0.09138 0.00956 -0.01456 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04316 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01218 0.14713 0.48976 0.59973 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.79803151D-03 Quartic linear search produced a step of 0.00101. Iteration 1 RMS(Cart)= 0.00024142 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37082 -0.00135 0.00000 0.00000 -0.00000 10.37082 R2 9.35737 -0.00039 0.00001 -0.00044 -0.00043 9.35693 R3 1.82357 -0.00025 -0.00000 0.00000 -0.00000 1.82357 R4 1.82368 -0.00001 -0.00000 0.00000 0.00000 1.82369 A1 1.79694 -0.00001 0.00000 0.00001 0.00001 1.79695 A2 2.08106 -0.00056 -0.00000 0.00030 0.00030 2.08136 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.468083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.488 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9517 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9571 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.2359 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829755 RMS(Int)= 0.00407983 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00407980 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407980 Iteration 1 RMS(Cart)= 0.00188049 RMS(Int)= 0.00092534 Iteration 2 RMS(Cart)= 0.00042648 RMS(Int)= 0.00100323 Iteration 3 RMS(Cart)= 0.00009676 RMS(Int)= 0.00104036 Iteration 4 RMS(Cart)= 0.00002195 RMS(Int)= 0.00104962 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00105177 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105226 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121383 0.000000 -1.747169 2 8 0 -0.212350 0.000000 3.752079 3 1 0 0.553650 -0.000000 3.161588 4 1 0 -0.957924 -0.000000 3.139341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.500000 0.000000 3 H 4.954953 0.967179 0.000000 4 H 4.957598 0.965054 1.511737 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.8445300 1.1659777 1.1628880 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.5276116530 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 off. Nuclear repulsion after empirical dispersion term = 43.5268875773 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004274 -0.000000 -0.011249 Rot= 1.000000 -0.000000 0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70112797 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026865 -0.000000000 0.001730766 2 8 0.001707850 -0.000000000 -0.002969691 3 1 -0.001743448 0.000000000 0.001260980 4 1 0.000062464 0.000000000 -0.000022055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969691 RMS 0.001270373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207617 RMS 0.001041263 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 201 out of 501 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 R4 A1 R1 0.04027 R2 -0.00596 0.03283 R3 0.07212 -0.04205 0.46641 R4 -0.03136 0.01985 0.01673 0.59858 A1 -0.01710 0.00552 0.04464 0.00350 0.15231 A2 -0.01682 0.02761 -0.09138 0.00956 -0.01456 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04316 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00876 0.01218 0.14713 0.48932 0.59970 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.78824463D-06 EMin= 8.76348660D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00229952 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00164 0.00000 0.00000 0.00000 10.39349 R2 9.36350 -0.00009 0.00000 0.00516 0.00515 9.36866 R3 1.82770 -0.00221 0.00000 -0.00411 -0.00411 1.82359 R4 1.82369 -0.00003 0.00000 -0.00009 -0.00009 1.82360 A1 1.79695 -0.00010 0.00000 0.00017 0.00017 1.79712 A2 2.09087 -0.00012 0.00000 -0.00177 -0.00177 2.08909 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.004463 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-4.395141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121985 0.000000 -1.747557 2 8 0 -0.212291 0.000000 3.751701 3 1 0 0.553072 -0.000000 3.163950 4 1 0 -0.956803 -0.000000 3.137744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.500000 0.000000 3 H 4.957681 0.965004 0.000000 4 H 4.956117 0.965008 1.510103 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.7939579 1.1659457 1.1628628 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.5371191117 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 off. Nuclear repulsion after empirical dispersion term = 43.5363951182 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000721 0.000000 -0.000696 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70113238 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028012 -0.000000000 0.001729620 2 8 0.000031694 -0.000000000 -0.001730200 3 1 -0.000004028 0.000000000 0.000000782 4 1 0.000000346 0.000000000 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730200 RMS 0.000706339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336655 RMS 0.000574674 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 201 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-06 DEPred=-4.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-03 DXNew= 5.0454D-01 2.0488D-02 Trust test= 1.00D+00 RLast= 6.83D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04051 R2 -0.00621 0.03309 R3 0.07276 -0.04277 0.46439 R4 -0.03135 0.01984 0.01666 0.59858 A1 -0.01708 0.00550 0.04444 0.00350 0.15229 A2 -0.01709 0.02790 -0.09177 0.00956 -0.01456 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04344 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01218 0.14715 0.48809 0.59968 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.77433297D-03 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00134 0.00000 0.00000 -0.00000 10.39349 R2 9.36866 -0.00039 0.00000 -0.00014 -0.00014 9.36852 R3 1.82359 -0.00025 -0.00000 0.00000 -0.00000 1.82359 R4 1.82360 -0.00000 -0.00000 0.00000 0.00000 1.82360 A1 1.79712 -0.00000 0.00000 0.00001 0.00001 1.79713 A2 2.08909 -0.00056 -0.00000 0.00010 0.00010 2.08919 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.299999D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.5 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9577 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9675 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6961 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829145 RMS(Int)= 0.00408680 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00408676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408676 Iteration 1 RMS(Cart)= 0.00188550 RMS(Int)= 0.00093009 Iteration 2 RMS(Cart)= 0.00042908 RMS(Int)= 0.00100857 Iteration 3 RMS(Cart)= 0.00009768 RMS(Int)= 0.00104610 Iteration 4 RMS(Cart)= 0.00002224 RMS(Int)= 0.00105551 Iteration 5 RMS(Cart)= 0.00000506 RMS(Int)= 0.00105769 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105819 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119351 -0.000000 -1.756177 2 8 0 -0.210268 -0.000000 3.755073 3 1 0 0.551706 0.000000 3.159329 4 1 0 -0.960094 0.000000 3.147613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.512000 0.000000 3 H 4.961101 0.967221 0.000000 4 H 4.975341 0.965011 1.511846 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.8038503 1.1608477 1.1577848 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.4509874167 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 off. Nuclear repulsion after empirical dispersion term = 43.4502655346 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004178 -0.000000 -0.011271 Rot= 1.000000 -0.000000 0.000085 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70108877 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027204 0.000000000 0.001717315 2 8 0.001721047 0.000000000 -0.002985240 3 1 -0.001750559 -0.000000000 0.001292552 4 1 0.000056716 -0.000000000 -0.000024627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985240 RMS 0.001276798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226274 RMS 0.001046019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 202 out of 501 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 R4 A1 R1 0.04051 R2 -0.00621 0.03309 R3 0.07276 -0.04277 0.46439 R4 -0.03135 0.01984 0.01666 0.59858 A1 -0.01708 0.00550 0.04444 0.00350 0.15229 A2 -0.01709 0.02790 -0.09177 0.00956 -0.01456 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04344 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00874 0.01218 0.14715 0.48765 0.59966 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02275020D-06 EMin= 8.74052021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245828 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.41617 -0.00164 0.00000 0.00000 0.00000 10.41617 R2 9.37512 -0.00008 0.00000 0.00551 0.00550 9.38063 R3 1.82778 -0.00223 0.00000 -0.00416 -0.00416 1.82362 R4 1.82361 -0.00003 0.00000 -0.00008 -0.00008 1.82352 A1 1.79713 -0.00010 0.00000 0.00017 0.00017 1.79730 A2 2.09869 -0.00011 0.00000 -0.00199 -0.00199 2.09670 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.004779 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-4.512460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.120006 -0.000000 -1.756570 2 8 0 -0.210266 -0.000000 3.754691 3 1 0 0.551185 0.000000 3.161858 4 1 0 -0.958920 0.000000 3.145859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.512000 0.000000 3 H 4.964014 0.965017 0.000000 4 H 4.973689 0.964967 1.510190 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.7499264 1.1608158 1.1577596 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.4606132849 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 off. Nuclear repulsion after empirical dispersion term = 43.4598914870 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000810 -0.000000 -0.000704 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70109330 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028346 0.000000000 0.001716113 2 8 0.000030554 0.000000000 -0.001718600 3 1 0.000002842 -0.000000000 0.000003716 4 1 -0.000005050 -0.000000000 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718600 RMS 0.000701214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326514 RMS 0.000570597 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 202 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-03 DXNew= 5.0454D-01 2.1558D-02 Trust test= 1.00D+00 RLast= 7.19D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04086 R2 -0.00637 0.03307 R3 0.07393 -0.04273 0.46496 R4 -0.03118 0.01969 0.01767 0.59861 A1 -0.01688 0.00536 0.04535 0.00356 0.15239 A2 -0.01745 0.02798 -0.09252 0.00933 -0.01480 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04374 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00872 0.01218 0.14699 0.48870 0.59990 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.71824609D-03 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00008057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.41617 -0.00133 0.00000 0.00000 -0.00000 10.41617 R2 9.38063 -0.00039 0.00000 0.00015 0.00016 9.38078 R3 1.82362 -0.00024 -0.00000 -0.00000 -0.00000 1.82361 R4 1.82352 0.00000 -0.00000 0.00000 0.00000 1.82353 A1 1.79730 0.00000 0.00000 0.00001 0.00001 1.79732 A2 2.09670 -0.00056 -0.00000 -0.00010 -0.00011 2.09659 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.236975D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.512 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.964 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.978 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.132 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828555 RMS(Int)= 0.00409341 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00409338 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00409338 Iteration 1 RMS(Cart)= 0.00189023 RMS(Int)= 0.00093462 Iteration 2 RMS(Cart)= 0.00043155 RMS(Int)= 0.00101365 Iteration 3 RMS(Cart)= 0.00009856 RMS(Int)= 0.00105158 Iteration 4 RMS(Cart)= 0.00002251 RMS(Int)= 0.00106112 Iteration 5 RMS(Cart)= 0.00000514 RMS(Int)= 0.00106334 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00106385 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00106397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.117425 -0.000000 -1.765201 2 8 0 -0.208308 -0.000000 3.758051 3 1 0 0.549840 0.000000 3.157385 4 1 0 -0.962114 0.000000 3.155603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.524000 0.000000 3 H 4.967604 0.967259 0.000000 4 H 4.992775 0.964970 1.511955 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7794906 1.1557502 1.1527139 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.3746913927 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 off. Nuclear repulsion after empirical dispersion term = 43.3739716664 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004082 0.000000 -0.011291 Rot= 1.000000 0.000000 0.000084 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70104984 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027563 0.000000000 0.001703967 2 8 0.001733198 0.000000000 -0.002999548 3 1 -0.001756660 -0.000000000 0.001322611 4 1 0.000051024 -0.000000000 -0.000027029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999548 RMS 0.001282706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002243448 RMS 0.001050349 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 203 out of 501 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 R4 A1 R1 0.04086 R2 -0.00637 0.03307 R3 0.07393 -0.04273 0.46496 R4 -0.03118 0.01969 0.01767 0.59861 A1 -0.01688 0.00536 0.04535 0.00356 0.15239 A2 -0.01745 0.02798 -0.09252 0.00933 -0.01480 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04374 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00869 0.01218 0.14699 0.48826 0.59987 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.25485953D-06 EMin= 8.68545299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276623 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43885 -0.00163 0.00000 0.00000 0.00000 10.43885 R2 9.38741 -0.00007 0.00000 0.00615 0.00615 9.39356 R3 1.82785 -0.00224 0.00000 -0.00422 -0.00422 1.82363 R4 1.82353 -0.00002 0.00000 -0.00008 -0.00008 1.82345 A1 1.79732 -0.00010 0.00000 0.00017 0.00017 1.79749 A2 2.10608 -0.00010 0.00000 -0.00241 -0.00241 2.10367 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.005368 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-4.628598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118185 -0.000000 -1.765597 2 8 0 -0.208421 -0.000000 3.757666 3 1 0 0.549431 0.000000 3.160225 4 1 0 -0.960832 0.000000 3.153544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.524000 0.000000 3 H 4.970859 0.965026 0.000000 4 H 4.990792 0.964928 1.510278 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.7202571 1.1557184 1.1526888 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.3844328637 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 off. Nuclear repulsion after empirical dispersion term = 43.3837132236 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.000989 -0.000000 -0.000711 Rot= 1.000000 -0.000000 -0.000060 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70105448 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028681 0.000000000 0.001702703 2 8 0.000028879 0.000000000 -0.001706628 3 1 0.000010073 -0.000000000 0.000006038 4 1 -0.000010271 -0.000000000 -0.000002113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706628 RMS 0.000696041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316384 RMS 0.000566519 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 203 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.65D-06 DEPred=-4.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 5.0454D-01 2.3526D-02 Trust test= 1.00D+00 RLast= 7.84D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04131 R2 -0.00645 0.03276 R3 0.07563 -0.04204 0.46835 R4 -0.03085 0.01939 0.01968 0.59867 A1 -0.01651 0.00512 0.04732 0.00369 0.15258 A2 -0.01790 0.02789 -0.09369 0.00886 -0.01527 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04410 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00863 0.01218 0.14667 0.49179 0.60043 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.62646404D-03 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00023856 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43885 -0.00132 0.00000 0.00000 -0.00000 10.43885 R2 9.39356 -0.00038 0.00001 0.00043 0.00044 9.39400 R3 1.82363 -0.00024 -0.00000 -0.00000 -0.00001 1.82363 R4 1.82345 0.00001 -0.00000 0.00001 0.00001 1.82346 A1 1.79749 0.00001 0.00000 0.00001 0.00001 1.79750 A2 2.10367 -0.00056 -0.00000 -0.00030 -0.00031 2.10336 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.970315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.524 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9709 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9886 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5314 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828009 RMS(Int)= 0.00409948 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00409944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00409944 Iteration 1 RMS(Cart)= 0.00189457 RMS(Int)= 0.00093879 Iteration 2 RMS(Cart)= 0.00043382 RMS(Int)= 0.00101833 Iteration 3 RMS(Cart)= 0.00009938 RMS(Int)= 0.00105663 Iteration 4 RMS(Cart)= 0.00002277 RMS(Int)= 0.00106628 Iteration 5 RMS(Cart)= 0.00000522 RMS(Int)= 0.00106854 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00106906 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00106918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115657 0.000000 -1.774237 2 8 0 -0.206527 -0.000000 3.761017 3 1 0 0.548112 -0.000000 3.155894 4 1 0 -0.963935 0.000000 3.163164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.536000 0.000000 3 H 4.974614 0.967292 0.000000 4 H 5.009741 0.964932 1.512064 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7670154 1.1506850 1.1476752 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.2987315499 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 off. Nuclear repulsion after empirical dispersion term = 43.2980139431 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003987 0.000000 -0.011307 Rot= 1.000000 0.000000 0.000084 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70101119 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027928 0.000000000 0.001690722 2 8 0.001743305 0.000000000 -0.003011194 3 1 -0.001760913 -0.000000000 0.001349679 4 1 0.000045536 -0.000000000 -0.000029206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011194 RMS 0.001287475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257784 RMS 0.001053758 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 204 out of 501 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 R4 A1 R1 0.04131 R2 -0.00645 0.03276 R3 0.07563 -0.04204 0.46835 R4 -0.03085 0.01939 0.01968 0.59867 A1 -0.01651 0.00512 0.04732 0.00369 0.15258 A2 -0.01790 0.02789 -0.09369 0.00886 -0.01527 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04410 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00859 0.01218 0.14667 0.49136 0.60039 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.47687215D-06 EMin= 8.59493002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322582 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46152 -0.00163 0.00000 0.00000 0.00000 10.46152 R2 9.40066 -0.00006 0.00000 0.00707 0.00707 9.40773 R3 1.82792 -0.00226 0.00000 -0.00427 -0.00427 1.82364 R4 1.82346 -0.00002 0.00000 -0.00007 -0.00007 1.82338 A1 1.79750 -0.00009 0.00000 0.00018 0.00018 1.79768 A2 2.11285 -0.00009 0.00000 -0.00303 -0.00303 2.10981 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.006213 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-4.739619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116570 -0.000000 -1.774636 2 8 0 -0.206812 -0.000000 3.760629 3 1 0 0.547871 0.000000 3.159182 4 1 0 -0.962496 0.000000 3.160663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.536000 0.000000 3 H 4.978357 0.965030 0.000000 4 H 5.007272 0.964893 1.510368 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.6995182 1.1506537 1.1476504 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.3085831538 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 off. Nuclear repulsion after empirical dispersion term = 43.3078656353 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001252 -0.000000 -0.000716 Rot= 1.000000 -0.000000 -0.000063 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70101594 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029001 0.000000000 0.001689390 2 8 0.000026070 0.000000000 -0.001693729 3 1 0.000018077 -0.000000000 0.000007164 4 1 -0.000015147 -0.000000000 -0.000002825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693729 RMS 0.000690706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306131 RMS 0.000562377 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 204 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.76D-06 DEPred=-4.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-03 DXNew= 5.0454D-01 2.6418D-02 Trust test= 1.00D+00 RLast= 8.81D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04186 R2 -0.00645 0.03221 R3 0.07790 -0.04084 0.47502 R4 -0.03037 0.01895 0.02259 0.59874 A1 -0.01599 0.00475 0.05029 0.00387 0.15286 A2 -0.01845 0.02764 -0.09540 0.00819 -0.01596 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04454 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01218 0.14617 0.49773 0.60143 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.49305426D-03 Quartic linear search produced a step of 0.00127. Iteration 1 RMS(Cart)= 0.00038823 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46152 -0.00131 0.00000 0.00000 -0.00000 10.46152 R2 9.40773 -0.00038 0.00001 0.00070 0.00071 9.40844 R3 1.82364 -0.00024 -0.00001 -0.00000 -0.00001 1.82363 R4 1.82338 0.00001 -0.00000 0.00001 0.00001 1.82339 A1 1.79768 0.00001 0.00000 0.00001 0.00002 1.79769 A2 2.10981 -0.00056 -0.00000 -0.00049 -0.00049 2.10932 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-4.410384D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.536 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9784 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9995 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8833 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827532 RMS(Int)= 0.00410480 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00410477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00410477 Iteration 1 RMS(Cart)= 0.00189838 RMS(Int)= 0.00094246 Iteration 2 RMS(Cart)= 0.00043582 RMS(Int)= 0.00102245 Iteration 3 RMS(Cart)= 0.00010009 RMS(Int)= 0.00106106 Iteration 4 RMS(Cart)= 0.00002299 RMS(Int)= 0.00107083 Iteration 5 RMS(Cart)= 0.00000528 RMS(Int)= 0.00107312 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00107365 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114092 0.000000 -1.783283 2 8 0 -0.204977 -0.000000 3.763972 3 1 0 0.546579 -0.000000 3.154985 4 1 0 -0.965517 0.000000 3.170164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.548000 0.000000 3 H 4.982267 0.967317 0.000000 4 H 5.026089 0.964898 1.512172 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7606948 1.1456525 1.1426689 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.2231161787 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 off. Nuclear repulsion after empirical dispersion term = 43.2224006568 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003898 0.000000 -0.011321 Rot= 1.000000 0.000000 0.000083 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70097283 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028281 0.000000000 0.001677579 2 8 0.001750580 0.000000000 -0.003018901 3 1 -0.001762694 -0.000000000 0.001372439 4 1 0.000040395 -0.000000000 -0.000031117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018901 RMS 0.001290563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268163 RMS 0.001055818 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 205 out of 501 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 R4 A1 R1 0.04186 R2 -0.00645 0.03221 R3 0.07790 -0.04084 0.47502 R4 -0.03037 0.01895 0.02259 0.59874 A1 -0.01599 0.00475 0.05029 0.00387 0.15286 A2 -0.01845 0.02764 -0.09540 0.00819 -0.01596 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04454 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00846 0.01218 0.14617 0.49729 0.60138 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.68033567D-06 EMin= 8.46297332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382984 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48420 -0.00163 0.00000 0.00000 0.00000 10.48420 R2 9.41512 -0.00005 0.00000 0.00824 0.00824 9.42336 R3 1.82796 -0.00227 0.00000 -0.00432 -0.00432 1.82364 R4 1.82339 -0.00001 0.00000 -0.00007 -0.00007 1.82332 A1 1.79770 -0.00009 0.00000 0.00018 0.00018 1.79787 A2 2.11879 -0.00008 0.00000 -0.00384 -0.00384 2.11495 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.007287 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-4.841180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115202 0.000000 -1.783682 2 8 0 -0.205485 0.000000 3.763583 3 1 0 0.546558 -0.000000 3.158841 4 1 0 -0.963879 -0.000000 3.167096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.548000 0.000000 3 H 4.986628 0.965029 0.000000 4 H 5.022992 0.964862 1.510459 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.6815151 1.1456219 1.1426447 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.2330690003 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 off. Nuclear repulsion after empirical dispersion term = 43.2323535690 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001591 0.000000 -0.000717 Rot= 1.000000 0.000000 -0.000065 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70097769 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029286 -0.000000000 0.001676171 2 8 0.000021777 -0.000000000 -0.001679531 3 1 0.000027026 0.000000000 0.000006712 4 1 -0.000019517 0.000000000 -0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679531 RMS 0.000685132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295663 RMS 0.000558127 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 205 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.86D-06 DEPred=-4.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D-01 3.0209D-02 Trust test= 1.00D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04252 R2 -0.00641 0.03145 R3 0.08079 -0.03936 0.48551 R4 -0.02977 0.01839 0.02628 0.59881 A1 -0.01531 0.00428 0.05416 0.00408 0.15321 A2 -0.01912 0.02729 -0.09779 0.00734 -0.01685 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04508 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01218 0.14551 0.50682 0.60320 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40544302D-08 EMin= 8.31236794D-03 Quartic linear search produced a step of 0.00163. Iteration 1 RMS(Cart)= 0.00052477 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48420 -0.00130 0.00000 0.00000 -0.00000 10.48420 R2 9.42336 -0.00038 0.00001 0.00094 0.00095 9.42431 R3 1.82364 -0.00023 -0.00001 -0.00000 -0.00001 1.82363 R4 1.82332 0.00002 -0.00000 0.00001 0.00001 1.82333 A1 1.79787 0.00002 0.00000 0.00002 0.00002 1.79789 A2 2.11495 -0.00055 -0.00001 -0.00066 -0.00067 2.11429 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-7.437901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.548 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9866 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0105 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1778 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827150 RMS(Int)= 0.00410921 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00410918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00410918 Iteration 1 RMS(Cart)= 0.00190155 RMS(Int)= 0.00094550 Iteration 2 RMS(Cart)= 0.00043749 RMS(Int)= 0.00102586 Iteration 3 RMS(Cart)= 0.00010069 RMS(Int)= 0.00106475 Iteration 4 RMS(Cart)= 0.00002318 RMS(Int)= 0.00107461 Iteration 5 RMS(Cart)= 0.00000534 RMS(Int)= 0.00107692 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00107746 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112769 0.000000 -1.792335 2 8 0 -0.203704 0.000000 3.766921 3 1 0 0.545294 -0.000000 3.154765 4 1 0 -0.966827 -0.000000 3.176487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.560000 0.000000 3 H 4.990677 0.967333 0.000000 4 H 5.041687 0.964867 1.512277 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7541456 1.1406528 1.1376951 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.1478524581 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 off. Nuclear repulsion after empirical dispersion term = 43.1471389880 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003817 0.000000 -0.011332 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70093479 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028601 -0.000000000 0.001664537 2 8 0.001754530 -0.000000000 -0.003021663 3 1 -0.001761680 0.000000000 0.001389863 4 1 0.000035750 0.000000000 -0.000032736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021663 RMS 0.001291572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273835 RMS 0.001056229 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 206 out of 501 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 R4 A1 R1 0.04252 R2 -0.00641 0.03145 R3 0.08079 -0.03936 0.48551 R4 -0.02977 0.01839 0.02628 0.59881 A1 -0.01531 0.00428 0.05416 0.00408 0.15321 A2 -0.01912 0.02729 -0.09779 0.00734 -0.01685 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04508 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00828 0.01218 0.14551 0.50638 0.60314 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.85671381D-06 EMin= 8.28388349D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00456008 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00162 0.00000 0.00000 0.00000 10.50688 R2 9.43101 -0.00004 0.00000 0.00962 0.00962 9.44063 R3 1.82799 -0.00227 0.00000 -0.00437 -0.00437 1.82363 R4 1.82334 -0.00001 0.00000 -0.00006 -0.00006 1.82328 A1 1.79789 -0.00009 0.00000 0.00018 0.00018 1.79807 A2 2.12375 -0.00008 0.00000 -0.00479 -0.00480 2.11896 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.008554 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy=-4.928886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114112 -0.000000 -1.792732 2 8 0 -0.204479 -0.000000 3.766534 3 1 0 0.545538 0.000000 3.159292 4 1 0 -0.964954 0.000000 3.172744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.560000 0.000000 3 H 4.995766 0.965023 0.000000 4 H 5.037845 0.964836 1.510552 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.6600747 1.1406231 1.1376717 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.1578936118 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 off. Nuclear repulsion after empirical dispersion term = 43.1571802345 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.001995 -0.000000 -0.000714 Rot= 1.000000 -0.000000 -0.000068 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70093974 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029516 0.000000000 0.001663044 2 8 0.000015964 0.000000000 -0.001663919 3 1 0.000036795 -0.000000000 0.000004566 4 1 -0.000023243 -0.000000000 -0.000003691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663919 RMS 0.000679301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284951 RMS 0.000553755 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 206 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.95D-06 DEPred=-4.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.0454D-01 3.4803D-02 Trust test= 1.00D+00 RLast= 1.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04328 R2 -0.00635 0.03054 R3 0.08435 -0.03781 0.50031 R4 -0.02907 0.01771 0.03059 0.59889 A1 -0.01450 0.00370 0.05883 0.00432 0.15362 A2 -0.01990 0.02689 -0.10098 0.00634 -0.01792 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04577 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01218 0.14472 0.51901 0.60634 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06921971D-08 EMin= 8.08207659D-03 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.00064337 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00128 0.00000 0.00000 -0.00000 10.50688 R2 9.44063 -0.00037 0.00002 0.00114 0.00116 9.44179 R3 1.82363 -0.00022 -0.00001 -0.00000 -0.00001 1.82361 R4 1.82328 0.00002 -0.00000 0.00001 0.00001 1.82328 A1 1.79807 0.00002 0.00000 0.00002 0.00002 1.79809 A2 2.11896 -0.00055 -0.00001 -0.00081 -0.00082 2.11814 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.056003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.56 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.9958 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0218 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4073 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826883 RMS(Int)= 0.00411259 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00411256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411256 Iteration 1 RMS(Cart)= 0.00190401 RMS(Int)= 0.00094781 Iteration 2 RMS(Cart)= 0.00043877 RMS(Int)= 0.00102846 Iteration 3 RMS(Cart)= 0.00010115 RMS(Int)= 0.00106755 Iteration 4 RMS(Cart)= 0.00002332 RMS(Int)= 0.00107748 Iteration 5 RMS(Cart)= 0.00000538 RMS(Int)= 0.00107982 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00108036 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111721 -0.000000 -1.801389 2 8 0 -0.202744 -0.000000 3.769867 3 1 0 0.544301 0.000000 3.155320 4 1 0 -0.967843 0.000000 3.182039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.572000 0.000000 3 H 4.999933 0.967338 0.000000 4 H 5.056432 0.964842 1.512380 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7410917 1.1356860 1.1327539 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.0729451698 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 off. Nuclear repulsion after empirical dispersion term = 43.0722337198 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003745 0.000000 -0.011340 Rot= 1.000000 0.000000 0.000081 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70089709 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028866 0.000000000 0.001651595 2 8 0.001755009 0.000000000 -0.003018846 3 1 -0.001757897 -0.000000000 0.001401308 4 1 0.000031754 -0.000000000 -0.000034057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018846 RMS 0.001290288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274503 RMS 0.001054848 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 207 out of 501 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 R4 A1 R1 0.04328 R2 -0.00635 0.03054 R3 0.08435 -0.03781 0.50031 R4 -0.02907 0.01771 0.03059 0.59889 A1 -0.01450 0.00370 0.05883 0.00432 0.15362 A2 -0.01990 0.02689 -0.10098 0.00634 -0.01792 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04577 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00806 0.01218 0.14472 0.51858 0.60624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.99819426D-06 EMin= 8.05527138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00538943 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.52955 -0.00161 0.00000 0.00000 0.00000 10.52955 R2 9.44850 -0.00004 0.00000 0.01115 0.01115 9.45965 R3 1.82800 -0.00227 0.00000 -0.00440 -0.00440 1.82360 R4 1.82329 -0.00000 0.00000 -0.00005 -0.00005 1.82323 A1 1.79809 -0.00008 0.00000 0.00018 0.00018 1.79827 A2 2.12760 -0.00007 0.00000 -0.00587 -0.00587 2.12173 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.009966 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-4.998724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113325 0.000000 -1.801781 2 8 0 -0.203820 0.000000 3.769484 3 1 0 0.544844 -0.000000 3.160594 4 1 0 -0.965706 -0.000000 3.177541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.572000 0.000000 3 H 5.005832 0.965010 0.000000 4 H 5.051753 0.964814 1.510645 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.6298111 1.1356576 1.1327315 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.0830576100 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 off. Nuclear repulsion after empirical dispersion term = 43.0823462548 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002447 0.000000 -0.000709 Rot= 1.000000 0.000000 -0.000071 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70090211 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029670 -0.000000000 0.001650011 2 8 0.000008911 -0.000000000 -0.001647050 3 1 0.000046962 0.000000000 0.000000894 4 1 -0.000026203 0.000000000 -0.000003855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650011 RMS 0.000673249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274030 RMS 0.000549276 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 207 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-06 DEPred=-5.00D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0454D-01 4.0040D-02 Trust test= 1.01D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04415 R2 -0.00631 0.02953 R3 0.08859 -0.03640 0.51973 R4 -0.02828 0.01695 0.03538 0.59897 A1 -0.01358 0.00303 0.06417 0.00458 0.15408 A2 -0.02082 0.02649 -0.10506 0.00523 -0.01914 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04661 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.01218 0.14383 0.53349 0.61201 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.68811336D-08 EMin= 7.80531976D-03 Quartic linear search produced a step of 0.00246. Iteration 1 RMS(Cart)= 0.00073956 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.52955 -0.00127 0.00000 0.00000 0.00000 10.52955 R2 9.45965 -0.00037 0.00003 0.00130 0.00133 9.46098 R3 1.82360 -0.00021 -0.00001 -0.00000 -0.00002 1.82359 R4 1.82323 0.00002 -0.00000 0.00001 0.00001 1.82324 A1 1.79827 0.00002 0.00000 0.00002 0.00002 1.79829 A2 2.12173 -0.00055 -0.00001 -0.00092 -0.00094 2.12080 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-1.327339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.572 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0058 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0333 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5664 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826748 RMS(Int)= 0.00411483 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00411480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00411480 Iteration 1 RMS(Cart)= 0.00190570 RMS(Int)= 0.00094933 Iteration 2 RMS(Cart)= 0.00043963 RMS(Int)= 0.00103017 Iteration 3 RMS(Cart)= 0.00010146 RMS(Int)= 0.00106939 Iteration 4 RMS(Cart)= 0.00002342 RMS(Int)= 0.00107937 Iteration 5 RMS(Cart)= 0.00000541 RMS(Int)= 0.00108172 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00108226 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110966 -0.000000 -1.810441 2 8 0 -0.202120 -0.000000 3.772814 3 1 0 0.543631 0.000000 3.156706 4 1 0 -0.968552 0.000000 3.186759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.584000 0.000000 3 H 5.010095 0.967333 0.000000 4 H 5.070252 0.964821 1.512481 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7161530 1.1307523 1.1278453 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.9983958232 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 off. Nuclear repulsion after empirical dispersion term = 42.9976863628 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003687 -0.000000 -0.011345 Rot= 1.000000 -0.000000 0.000081 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70085973 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029057 0.000000000 0.001638747 2 8 0.001752223 0.000000000 -0.003010253 3 1 -0.001751713 -0.000000000 0.001406568 4 1 0.000028546 -0.000000000 -0.000035062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010253 RMS 0.001286702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270344 RMS 0.001051700 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 208 out of 501 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 R4 A1 R1 0.04415 R2 -0.00631 0.02953 R3 0.08859 -0.03640 0.51973 R4 -0.02828 0.01695 0.03538 0.59897 A1 -0.01358 0.00303 0.06417 0.00458 0.15408 A2 -0.02082 0.02649 -0.10506 0.00523 -0.01914 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04661 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00778 0.01218 0.14383 0.53309 0.61184 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00979190D-05 EMin= 7.78020841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00628316 RMS(Int)= 0.00002260 Iteration 2 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.55223 -0.00160 0.00000 0.00000 -0.00000 10.55223 R2 9.46771 -0.00003 0.00000 0.01277 0.01278 9.48048 R3 1.82800 -0.00227 0.00000 -0.00443 -0.00442 1.82357 R4 1.82325 -0.00000 0.00000 -0.00004 -0.00004 1.82320 A1 1.79829 -0.00008 0.00000 0.00019 0.00019 1.79848 A2 2.13025 -0.00007 0.00000 -0.00702 -0.00702 2.12323 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.011471 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-5.047204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112848 0.000000 -1.810828 2 8 0 -0.203520 0.000000 3.772435 3 1 0 0.544494 -0.000000 3.162776 4 1 0 -0.966132 -0.000000 3.181455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.584000 0.000000 3 H 5.016856 0.964992 0.000000 4 H 5.064680 0.964798 1.510742 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.5866255 1.1307251 1.1278241 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 43.0085579248 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 off. Nuclear repulsion after empirical dispersion term = 43.0078485606 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002930 0.000000 -0.000701 Rot= 1.000000 0.000000 -0.000075 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70086480 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029731 -0.000000000 0.001637073 2 8 0.000001193 -0.000000000 -0.001629327 3 1 0.000056782 0.000000000 -0.000003878 4 1 -0.000028243 0.000000000 -0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637073 RMS 0.000667061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263001 RMS 0.000544723 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 208 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-06 DEPred=-5.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.0454D-01 4.5705D-02 Trust test= 1.01D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04511 R2 -0.00629 0.02847 R3 0.09350 -0.03529 0.54377 R4 -0.02743 0.01612 0.04049 0.59903 A1 -0.01257 0.00228 0.07003 0.00485 0.15458 A2 -0.02186 0.02613 -0.11004 0.00404 -0.02048 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04763 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.01218 0.14290 0.54817 0.62233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17146815D-08 EMin= 7.49127101D-03 Quartic linear search produced a step of 0.00286. Iteration 1 RMS(Cart)= 0.00080974 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.55223 -0.00126 -0.00000 0.00000 0.00000 10.55223 R2 9.48048 -0.00037 0.00004 0.00142 0.00146 9.48194 R3 1.82357 -0.00020 -0.00001 -0.00000 -0.00002 1.82355 R4 1.82320 0.00002 -0.00000 0.00001 0.00001 1.82321 A1 1.79848 0.00003 0.00000 0.00002 0.00002 1.79849 A2 2.12323 -0.00055 -0.00002 -0.00100 -0.00102 2.12221 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001336 0.001800 YES RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-1.512939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.584 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0169 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0451 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6524 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826753 RMS(Int)= 0.00411589 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00411586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411586 Iteration 1 RMS(Cart)= 0.00190658 RMS(Int)= 0.00095001 Iteration 2 RMS(Cart)= 0.00044005 RMS(Int)= 0.00103094 Iteration 3 RMS(Cart)= 0.00010161 RMS(Int)= 0.00107022 Iteration 4 RMS(Cart)= 0.00002346 RMS(Int)= 0.00108022 Iteration 5 RMS(Cart)= 0.00000542 RMS(Int)= 0.00108257 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00108312 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110515 0.000000 -1.819490 2 8 0 -0.201845 0.000000 3.775765 3 1 0 0.543301 -0.000000 3.158948 4 1 0 -0.968948 -0.000000 3.190615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.596000 0.000000 3 H 5.021187 0.967319 0.000000 4 H 5.083114 0.964805 1.512580 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.6755055 1.1258515 1.1229695 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.9242021048 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 off. Nuclear repulsion after empirical dispersion term = 42.9234946043 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003643 -0.000000 -0.011348 Rot= 1.000000 -0.000000 0.000080 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70082273 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029154 -0.000000000 0.001625985 2 8 0.001746728 -0.000000000 -0.002996140 3 1 -0.001743807 0.000000000 0.001405895 4 1 0.000026232 0.000000000 -0.000035740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996140 RMS 0.001281014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262000 RMS 0.001046977 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 209 out of 501 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 R4 A1 R1 0.04511 R2 -0.00629 0.02847 R3 0.09350 -0.03529 0.54377 R4 -0.02743 0.01612 0.04049 0.59903 A1 -0.01257 0.00228 0.07003 0.00485 0.15458 A2 -0.02186 0.02613 -0.11004 0.00404 -0.02048 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04763 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00747 0.01218 0.14290 0.54785 0.62204 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01509469D-05 EMin= 7.46779876D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00720255 RMS(Int)= 0.00003006 Iteration 2 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.57491 -0.00160 0.00000 0.00000 0.00000 10.57491 R2 9.48867 -0.00003 0.00000 0.01443 0.01444 9.50310 R3 1.82797 -0.00226 0.00000 -0.00444 -0.00444 1.82353 R4 1.82322 0.00000 0.00000 -0.00003 -0.00003 1.82318 A1 1.79849 -0.00008 0.00000 0.00019 0.00019 1.79868 A2 2.13167 -0.00007 0.00000 -0.00820 -0.00820 2.12347 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.013006 0.001800 NO RMS Displacement 0.007200 0.001200 NO Predicted change in Energy=-5.071055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112680 -0.000000 -1.819871 2 8 0 -0.203578 -0.000000 3.775390 3 1 0 0.544489 0.000000 3.165830 4 1 0 -0.966238 0.000000 3.184489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.596000 0.000000 3 H 5.028826 0.964970 0.000000 4 H 5.076631 0.964787 1.510841 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.5283724 1.1258255 1.1229492 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.9343867265 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 off. Nuclear repulsion after empirical dispersion term = 42.9336793231 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003423 -0.000000 -0.000694 Rot= 1.000000 -0.000000 -0.000078 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70082783 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029686 0.000000000 0.001624234 2 8 -0.000006339 0.000000000 -0.001611395 3 1 0.000065295 -0.000000000 -0.000009085 4 1 -0.000029271 -0.000000000 -0.000003753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624234 RMS 0.000660862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252012 RMS 0.000540141 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 209 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-06 DEPred=-5.07D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.0454D-01 5.1555D-02 Trust test= 1.01D+00 RLast= 1.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04614 R2 -0.00631 0.02743 R3 0.09896 -0.03459 0.57203 R4 -0.02657 0.01527 0.04573 0.59909 A1 -0.01151 0.00149 0.07623 0.00512 0.15509 A2 -0.02300 0.02582 -0.11583 0.00282 -0.02189 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04879 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.01218 0.14199 0.56016 0.63976 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.42712652D-08 EMin= 7.15411109D-03 Quartic linear search produced a step of 0.00317. Iteration 1 RMS(Cart)= 0.00084728 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.57491 -0.00125 0.00000 0.00000 0.00000 10.57491 R2 9.50310 -0.00037 0.00005 0.00148 0.00152 9.50463 R3 1.82353 -0.00019 -0.00001 -0.00000 -0.00002 1.82351 R4 1.82318 0.00003 -0.00000 0.00001 0.00001 1.82319 A1 1.79868 0.00003 0.00000 0.00002 0.00002 1.79870 A2 2.12347 -0.00055 -0.00003 -0.00105 -0.00107 2.12240 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-1.641717D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.596 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0288 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.057 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6659 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826879 RMS(Int)= 0.00411569 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00411566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00411566 Iteration 1 RMS(Cart)= 0.00190676 RMS(Int)= 0.00094991 Iteration 2 RMS(Cart)= 0.00044006 RMS(Int)= 0.00103082 Iteration 3 RMS(Cart)= 0.00010160 RMS(Int)= 0.00107010 Iteration 4 RMS(Cart)= 0.00002346 RMS(Int)= 0.00108009 Iteration 5 RMS(Cart)= 0.00000542 RMS(Int)= 0.00108245 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00108299 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110363 -0.000000 -1.828533 2 8 0 -0.201914 -0.000000 3.778720 3 1 0 0.543310 0.000000 3.162032 4 1 0 -0.969040 0.000000 3.193619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.608000 0.000000 3 H 5.033192 0.967296 0.000000 4 H 5.095030 0.964794 1.512680 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.6170360 1.1209836 1.1181260 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.8503562860 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 off. Nuclear repulsion after empirical dispersion term = 42.8496507163 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003618 -0.000000 -0.011348 Rot= 1.000000 -0.000000 0.000079 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70078608 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029145 0.000000000 0.001613310 2 8 0.001739410 0.000000000 -0.002977243 3 1 -0.001735270 -0.000000000 0.001400027 4 1 0.000025006 -0.000000000 -0.000036093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977243 RMS 0.001273653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002250662 RMS 0.001041075 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 210 out of 501 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 R4 A1 R1 0.04614 R2 -0.00631 0.02743 R3 0.09896 -0.03459 0.57203 R4 -0.02657 0.01527 0.04573 0.59909 A1 -0.01151 0.00149 0.07623 0.00512 0.15509 A2 -0.02300 0.02582 -0.11583 0.00282 -0.02189 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04879 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00713 0.01218 0.14198 0.55995 0.63932 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01567119D-05 EMin= 7.13214399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00810982 RMS(Int)= 0.00003851 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.59758 -0.00158 0.00000 0.00000 -0.00000 10.59758 R2 9.51136 -0.00003 0.00000 0.01606 0.01607 9.52742 R3 1.82792 -0.00225 0.00000 -0.00444 -0.00444 1.82348 R4 1.82320 0.00000 0.00000 -0.00002 -0.00002 1.82317 A1 1.79870 -0.00008 0.00000 0.00019 0.00019 1.79890 A2 2.13185 -0.00007 0.00000 -0.00936 -0.00935 2.12250 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.014514 0.001800 NO RMS Displacement 0.008106 0.001200 NO Predicted change in Energy=-5.071213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112804 0.000000 -1.828910 2 8 0 -0.203976 0.000000 3.778348 3 1 0 0.544812 -0.000000 3.169713 4 1 0 -0.966039 -0.000000 3.186688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.608000 0.000000 3 H 5.041695 0.964946 0.000000 4 H 5.087655 0.964781 1.510946 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.4551920 1.1209586 1.1181066 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.8605384741 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 off. Nuclear repulsion after empirical dispersion term = 42.8598330014 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003907 0.000000 -0.000688 Rot= 1.000000 0.000000 -0.000080 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70079118 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029525 -0.000000000 0.001611507 2 8 -0.000012775 -0.000000000 -0.001593957 3 1 0.000071600 0.000000000 -0.000014011 4 1 -0.000029300 0.000000000 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611507 RMS 0.000654783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241217 RMS 0.000535573 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 210 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-06 DEPred=-5.07D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7347D-02 Trust test= 1.01D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04722 R2 -0.00638 0.02643 R3 0.10483 -0.03432 0.60368 R4 -0.02570 0.01441 0.05097 0.59915 A1 -0.01044 0.00067 0.08258 0.00539 0.15561 A2 -0.02422 0.02560 -0.12226 0.00161 -0.02333 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05007 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.01218 0.14113 0.56809 0.66482 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43424926D-08 EMin= 6.81118311D-03 Quartic linear search produced a step of 0.00340. Iteration 1 RMS(Cart)= 0.00085303 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.59758 -0.00124 -0.00000 0.00000 0.00000 10.59758 R2 9.52742 -0.00037 0.00005 0.00148 0.00153 9.52896 R3 1.82348 -0.00018 -0.00002 -0.00000 -0.00002 1.82347 R4 1.82317 0.00003 -0.00000 0.00001 0.00001 1.82318 A1 1.79890 0.00003 0.00000 0.00002 0.00002 1.79892 A2 2.12250 -0.00055 -0.00003 -0.00105 -0.00108 2.12142 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.610763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.608 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0417 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0693 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6104 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827146 RMS(Int)= 0.00411441 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00411438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411438 Iteration 1 RMS(Cart)= 0.00190616 RMS(Int)= 0.00094901 Iteration 2 RMS(Cart)= 0.00043965 RMS(Int)= 0.00102981 Iteration 3 RMS(Cart)= 0.00010144 RMS(Int)= 0.00106901 Iteration 4 RMS(Cart)= 0.00002341 RMS(Int)= 0.00107897 Iteration 5 RMS(Cart)= 0.00000540 RMS(Int)= 0.00108131 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00108186 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00108198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110493 0.000000 -1.837571 2 8 0 -0.202309 0.000000 3.781679 3 1 0 0.543640 -0.000000 3.165916 4 1 0 -0.968845 -0.000000 3.195814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.620000 0.000000 3 H 5.046065 0.967266 0.000000 4 H 5.106049 0.964787 1.512780 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.5411172 1.1161482 1.1133146 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.7768498652 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 off. Nuclear repulsion after empirical dispersion term = 42.7761461974 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003610 0.000000 -0.011347 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70074977 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029023 -0.000000000 0.001600734 2 8 0.001731228 -0.000000000 -0.002954470 3 1 -0.001727049 0.000000000 0.001389895 4 1 0.000024844 0.000000000 -0.000036159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954470 RMS 0.001265098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237517 RMS 0.001034402 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 211 out of 501 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 R4 A1 R1 0.04722 R2 -0.00638 0.02643 R3 0.10483 -0.03432 0.60368 R4 -0.02570 0.01441 0.05097 0.59915 A1 -0.01044 0.00067 0.08258 0.00539 0.15561 A2 -0.02422 0.02560 -0.12226 0.00161 -0.02333 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05007 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00679 0.01218 0.14113 0.56796 0.66424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01150084D-05 EMin= 6.79055211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00896506 RMS(Int)= 0.00004745 Iteration 2 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00157 0.00000 0.00000 -0.00000 10.62026 R2 9.53568 -0.00003 0.00000 0.01760 0.01761 9.55329 R3 1.82787 -0.00224 0.00000 -0.00444 -0.00443 1.82344 R4 1.82318 0.00000 0.00000 -0.00002 -0.00002 1.82317 A1 1.79892 -0.00008 0.00000 0.00020 0.00020 1.79912 A2 2.13088 -0.00007 0.00000 -0.01045 -0.01044 2.12044 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.015934 0.001800 NO RMS Displacement 0.008959 0.001200 NO Predicted change in Energy=-5.047386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113193 -0.000000 -1.837947 2 8 0 -0.204683 -0.000000 3.781308 3 1 0 0.545431 0.000000 3.174348 4 1 0 -0.965562 0.000000 3.188129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.620000 0.000000 3 H 5.055382 0.964921 0.000000 4 H 5.097841 0.964779 1.511056 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.3686975 1.1161239 1.1132958 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.7870017296 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 off. Nuclear repulsion after empirical dispersion term = 42.7862981578 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004361 -0.000000 -0.000687 Rot= 1.000000 -0.000000 -0.000083 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70075485 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029248 0.000000000 0.001598918 2 8 -0.000017242 0.000000000 -0.001577738 3 1 0.000074707 -0.000000000 -0.000017949 4 1 -0.000028217 -0.000000000 -0.000003231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598918 RMS 0.000648952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230790 RMS 0.000531062 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 211 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-06 DEPred=-5.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2829D-02 Trust test= 1.01D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04829 R2 -0.00648 0.02551 R3 0.11088 -0.03446 0.63747 R4 -0.02487 0.01358 0.05601 0.59919 A1 -0.00938 -0.00014 0.08885 0.00565 0.15611 A2 -0.02545 0.02545 -0.12906 0.00044 -0.02474 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05140 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.01218 0.14036 0.57282 0.69535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17814706D-08 EMin= 6.47981210D-03 Quartic linear search produced a step of 0.00350. Iteration 1 RMS(Cart)= 0.00082466 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00123 -0.00000 0.00000 0.00000 10.62026 R2 9.55329 -0.00036 0.00006 0.00142 0.00149 9.55477 R3 1.82344 -0.00017 -0.00002 -0.00000 -0.00002 1.82342 R4 1.82317 0.00002 -0.00000 0.00001 0.00001 1.82318 A1 1.79912 0.00003 0.00000 0.00002 0.00002 1.79914 A2 2.12044 -0.00054 -0.00004 -0.00101 -0.00104 2.11940 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.452598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.62 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0554 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0818 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4924 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827527 RMS(Int)= 0.00411212 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00411209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411209 Iteration 1 RMS(Cart)= 0.00190488 RMS(Int)= 0.00094740 Iteration 2 RMS(Cart)= 0.00043886 RMS(Int)= 0.00102800 Iteration 3 RMS(Cart)= 0.00010115 RMS(Int)= 0.00106706 Iteration 4 RMS(Cart)= 0.00002331 RMS(Int)= 0.00107697 Iteration 5 RMS(Cart)= 0.00000537 RMS(Int)= 0.00107930 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00107984 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00107997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110877 0.000000 -1.846606 2 8 0 -0.203000 0.000000 3.784641 3 1 0 0.544259 -0.000000 3.170522 4 1 0 -0.968388 -0.000000 3.197281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.632000 0.000000 3 H 5.059720 0.967232 0.000000 4 H 5.116260 0.964785 1.512883 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.4497553 1.1113447 1.1085349 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.7036703070 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 off. Nuclear repulsion after empirical dispersion term = 42.7029685123 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003621 0.000000 -0.011344 Rot= 1.000000 0.000000 0.000077 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70071379 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028786 -0.000000000 0.001588285 2 8 0.001723321 -0.000000000 -0.002929080 3 1 -0.001720331 0.000000000 0.001376764 4 1 0.000025796 0.000000000 -0.000035970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929080 RMS 0.001255979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224103 RMS 0.001027501 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 212 out of 501 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 R4 A1 R1 0.04829 R2 -0.00648 0.02551 R3 0.11088 -0.03446 0.63747 R4 -0.02487 0.01358 0.05601 0.59919 A1 -0.00938 -0.00014 0.08885 0.00565 0.15611 A2 -0.02545 0.02545 -0.12906 0.00044 -0.02474 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05140 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00646 0.01218 0.14036 0.57275 0.69466 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00310516D-05 EMin= 6.46030865D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00973419 RMS(Int)= 0.00005632 Iteration 2 RMS(Cart)= 0.00005278 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.64294 -0.00156 0.00000 0.00000 -0.00000 10.64294 R2 9.56149 -0.00003 0.00000 0.01898 0.01899 9.58048 R3 1.82780 -0.00222 0.00000 -0.00442 -0.00441 1.82339 R4 1.82318 0.00000 0.00000 -0.00001 -0.00001 1.82317 A1 1.79914 -0.00008 0.00000 0.00020 0.00020 1.79934 A2 2.12886 -0.00007 0.00000 -0.01143 -0.01141 2.11745 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.017211 0.001800 NO RMS Displacement 0.009726 0.001200 NO Predicted change in Energy=-5.002445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113808 -0.000000 -1.846983 2 8 0 -0.205656 -0.000000 3.784268 3 1 0 0.546301 0.000000 3.179629 4 1 0 -0.964844 0.000000 3.188924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.632000 0.000000 3 H 5.069770 0.964897 0.000000 4 H 5.107311 0.964780 1.511173 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.2722958 1.1113208 1.1085164 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.7137667676 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 off. Nuclear repulsion after empirical dispersion term = 42.7130650667 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004766 -0.000000 -0.000691 Rot= 1.000000 -0.000000 -0.000084 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70071883 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028859 0.000000000 0.001586501 2 8 -0.000018879 0.000000000 -0.001563398 3 1 0.000073869 -0.000000000 -0.000020240 4 1 -0.000026132 -0.000000000 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586501 RMS 0.000643490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220885 RMS 0.000526654 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 212 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-06 DEPred=-5.00D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7780D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04932 R2 -0.00661 0.02469 R3 0.11682 -0.03491 0.67178 R4 -0.02410 0.01281 0.06072 0.59924 A1 -0.00839 -0.00090 0.09484 0.00588 0.15659 A2 -0.02664 0.02536 -0.13587 -0.00065 -0.02608 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05272 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.01218 0.13970 0.57562 0.72836 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69732106D-08 EMin= 6.17542133D-03 Quartic linear search produced a step of 0.00343. Iteration 1 RMS(Cart)= 0.00076213 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.64294 -0.00122 -0.00000 0.00000 0.00000 10.64294 R2 9.58048 -0.00036 0.00007 0.00131 0.00138 9.58185 R3 1.82339 -0.00017 -0.00002 -0.00000 -0.00002 1.82337 R4 1.82317 0.00002 -0.00000 0.00001 0.00001 1.82318 A1 1.79934 0.00003 0.00000 0.00002 0.00002 1.79936 A2 2.11745 -0.00054 -0.00004 -0.00092 -0.00096 2.11649 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.190910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.632 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0698 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0947 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3209 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828004 RMS(Int)= 0.00410897 Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00410894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00410894 Iteration 1 RMS(Cart)= 0.00190303 RMS(Int)= 0.00094520 Iteration 2 RMS(Cart)= 0.00043775 RMS(Int)= 0.00102553 Iteration 3 RMS(Cart)= 0.00010074 RMS(Int)= 0.00106439 Iteration 4 RMS(Cart)= 0.00002318 RMS(Int)= 0.00107424 Iteration 5 RMS(Cart)= 0.00000534 RMS(Int)= 0.00107655 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00107709 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111478 0.000000 -1.855639 2 8 0 -0.203943 0.000000 3.787604 3 1 0 0.545120 -0.000000 3.175743 4 1 0 -0.967705 0.000000 3.198130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.644000 0.000000 3 H 5.074044 0.967196 0.000000 4 H 5.125788 0.964786 1.512991 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.3464323 1.1065727 1.1037863 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.6308047450 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 off. Nuclear repulsion after empirical dispersion term = 42.6301047944 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003651 0.000000 -0.011339 Rot= 1.000000 0.000000 0.000077 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70067812 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028441 -0.000000000 0.001576000 2 8 0.001716673 -0.000000000 -0.002902350 3 1 -0.001716108 0.000000000 0.001361897 4 1 0.000027876 0.000000000 -0.000035547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902350 RMS 0.001246897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211815 RMS 0.001020872 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 213 out of 501 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 R4 A1 R1 0.04932 R2 -0.00661 0.02469 R3 0.11682 -0.03491 0.67178 R4 -0.02410 0.01281 0.06072 0.59924 A1 -0.00839 -0.00090 0.09484 0.00588 0.15659 A2 -0.02664 0.02536 -0.13587 -0.00065 -0.02608 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05272 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00616 0.01218 0.13970 0.57557 0.72759 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.91207178D-06 EMin= 6.15681885D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01038761 RMS(Int)= 0.00006448 Iteration 2 RMS(Cart)= 0.00006012 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.66561 -0.00155 0.00000 0.00000 -0.00000 10.66561 R2 9.58855 -0.00003 0.00000 0.02016 0.02018 9.60873 R3 1.82774 -0.00221 0.00000 -0.00439 -0.00439 1.82335 R4 1.82318 -0.00000 0.00000 -0.00000 -0.00000 1.82318 A1 1.79936 -0.00008 0.00000 0.00021 0.00021 1.79957 A2 2.12595 -0.00006 0.00000 -0.01226 -0.01224 2.11371 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.018298 0.001800 NO RMS Displacement 0.010378 0.001200 NO Predicted change in Energy=-4.940285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114602 0.000000 -1.856021 2 8 0 -0.206839 0.000000 3.787225 3 1 0 0.547364 -0.000000 3.185426 4 1 0 -0.963929 -0.000000 3.189207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.644000 0.000000 3 H 5.084721 0.964875 0.000000 4 H 5.116217 0.964785 1.511297 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.1700050 1.1065487 1.1037676 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.6408246032 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 off. Nuclear repulsion after empirical dispersion term = 42.6401247433 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005109 0.000000 -0.000700 Rot= 1.000000 0.000000 -0.000086 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70068309 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000028369 -0.000000000 0.001574288 2 8 -0.000017217 -0.000000000 -0.001551412 3 1 0.000068618 0.000000000 -0.000020476 4 1 -0.000023032 0.000000000 -0.000002400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574288 RMS 0.000638490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211606 RMS 0.000522391 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 213 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-06 DEPred=-4.94D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2007D-02 Trust test= 1.01D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05025 R2 -0.00673 0.02398 R3 0.12234 -0.03552 0.70469 R4 -0.02341 0.01214 0.06493 0.59928 A1 -0.00749 -0.00158 0.10029 0.00610 0.15703 A2 -0.02772 0.02531 -0.14229 -0.00161 -0.02728 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05393 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.01218 0.13916 0.57733 0.76102 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06739865D-08 EMin= 5.91009155D-03 Quartic linear search produced a step of 0.00320. Iteration 1 RMS(Cart)= 0.00066830 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.66561 -0.00121 -0.00000 0.00000 0.00000 10.66561 R2 9.60873 -0.00036 0.00006 0.00115 0.00121 9.60994 R3 1.82335 -0.00017 -0.00001 -0.00000 -0.00001 1.82333 R4 1.82318 0.00002 -0.00000 0.00001 0.00001 1.82319 A1 1.79957 0.00002 0.00000 0.00002 0.00002 1.79959 A2 2.11371 -0.00053 -0.00004 -0.00081 -0.00085 2.11287 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-8.663978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.644 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0847 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1078 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1069 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828551 RMS(Int)= 0.00410514 Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00410511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00410511 Iteration 1 RMS(Cart)= 0.00190071 RMS(Int)= 0.00094253 Iteration 2 RMS(Cart)= 0.00043640 RMS(Int)= 0.00102254 Iteration 3 RMS(Cart)= 0.00010024 RMS(Int)= 0.00106116 Iteration 4 RMS(Cart)= 0.00002303 RMS(Int)= 0.00107093 Iteration 5 RMS(Cart)= 0.00000529 RMS(Int)= 0.00107322 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00107375 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112248 0.000000 -1.864673 2 8 0 -0.205086 -0.000000 3.790565 3 1 0 0.546167 -0.000000 3.181453 4 1 0 -0.966840 0.000000 3.198493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.656000 0.000000 3 H 5.088899 0.967160 0.000000 4 H 5.134781 0.964790 1.513103 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.2355957 1.1018316 1.0990683 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.5582419449 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 off. Nuclear repulsion after empirical dispersion term = 42.5575438093 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003697 -0.000000 -0.011333 Rot= 1.000000 -0.000000 0.000076 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70064273 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027997 0.000000000 0.001563915 2 8 0.001712118 0.000000000 -0.002875447 3 1 -0.001715070 -0.000000000 0.001346485 4 1 0.000030949 -0.000000000 -0.000034953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875447 RMS 0.001238373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201790 RMS 0.001014938 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 214 out of 501 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 R4 A1 R1 0.05025 R2 -0.00673 0.02398 R3 0.12234 -0.03552 0.70469 R4 -0.02341 0.01214 0.06493 0.59928 A1 -0.00749 -0.00158 0.10029 0.00610 0.15703 A2 -0.02772 0.02531 -0.14229 -0.00161 -0.02728 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05393 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00589 0.01218 0.13915 0.57730 0.76018 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.76753351D-06 EMin= 5.89216257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01090278 RMS(Int)= 0.00007131 Iteration 2 RMS(Cart)= 0.00006625 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.68829 -0.00153 0.00000 0.00000 -0.00000 10.68829 R2 9.61663 -0.00003 0.00000 0.02110 0.02112 9.63774 R3 1.82767 -0.00220 0.00000 -0.00436 -0.00435 1.82332 R4 1.82319 -0.00000 0.00000 0.00000 0.00000 1.82319 A1 1.79959 -0.00008 0.00000 0.00021 0.00021 1.79980 A2 2.12234 -0.00006 0.00000 -0.01291 -0.01289 2.10945 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.019161 0.001800 NO RMS Displacement 0.010891 0.001200 NO Predicted change in Energy=-4.865887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115524 -0.000000 -1.865062 2 8 0 -0.208174 -0.000000 3.790178 3 1 0 0.548558 0.000000 3.191592 4 1 0 -0.962868 0.000000 3.189130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.656000 0.000000 3 H 5.100075 0.964857 0.000000 4 H 5.124730 0.964792 1.511429 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0660843 1.1018071 1.0990491 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.5681696216 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 off. Nuclear repulsion after empirical dispersion term = 42.5674715728 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005377 -0.000000 -0.000714 Rot= 1.000000 -0.000000 -0.000086 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70064762 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027795 0.000000000 0.001562309 2 8 -0.000012038 0.000000000 -0.001541907 3 1 0.000058937 -0.000000000 -0.000018512 4 1 -0.000019105 -0.000000000 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562309 RMS 0.000633995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202993 RMS 0.000518318 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 214 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-06 DEPred=-4.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5361D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05102 R2 -0.00683 0.02338 R3 0.12712 -0.03615 0.73420 R4 -0.02283 0.01157 0.06849 0.59931 A1 -0.00673 -0.00216 0.10500 0.00628 0.15741 A2 -0.02863 0.02526 -0.14790 -0.00243 -0.02831 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05495 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01218 0.13873 0.57839 0.79079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39233442D-08 EMin= 5.69209174D-03 Quartic linear search produced a step of 0.00287. Iteration 1 RMS(Cart)= 0.00054871 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.68829 -0.00120 -0.00000 0.00000 0.00000 10.68829 R2 9.63774 -0.00036 0.00006 0.00094 0.00100 9.63874 R3 1.82332 -0.00017 -0.00001 -0.00000 -0.00001 1.82330 R4 1.82319 0.00002 0.00000 0.00001 0.00001 1.82320 A1 1.79980 0.00002 0.00000 0.00002 0.00002 1.79982 A2 2.10945 -0.00053 -0.00004 -0.00066 -0.00069 2.10876 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-5.318931D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.656 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1001 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1212 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8628 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829141 RMS(Int)= 0.00410084 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00410081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00410081 Iteration 1 RMS(Cart)= 0.00189807 RMS(Int)= 0.00093956 Iteration 2 RMS(Cart)= 0.00043488 RMS(Int)= 0.00101919 Iteration 3 RMS(Cart)= 0.00009968 RMS(Int)= 0.00105756 Iteration 4 RMS(Cart)= 0.00002285 RMS(Int)= 0.00106724 Iteration 5 RMS(Cart)= 0.00000524 RMS(Int)= 0.00106951 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00107003 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00107015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113138 0.000000 -1.873710 2 8 0 -0.206368 -0.000000 3.793523 3 1 0 0.547340 -0.000000 3.187507 4 1 0 -0.965841 0.000000 3.198517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.668000 0.000000 3 H 5.104131 0.967125 0.000000 4 H 5.143402 0.964796 1.513221 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.1218592 1.0971207 1.0943803 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.4859734227 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 off. Nuclear repulsion after empirical dispersion term = 42.4852770729 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003757 0.000000 -0.011324 Rot= 1.000000 0.000000 0.000075 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70060760 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027472 0.000000000 0.001552061 2 8 0.001710052 0.000000000 -0.002849284 3 1 -0.001717445 -0.000000000 0.001331446 4 1 0.000034866 -0.000000000 -0.000034223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849284 RMS 0.001230755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194675 RMS 0.001009956 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 215 out of 501 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 R4 A1 R1 0.05102 R2 -0.00683 0.02338 R3 0.12712 -0.03615 0.73420 R4 -0.02283 0.01157 0.06849 0.59931 A1 -0.00673 -0.00216 0.10500 0.00628 0.15741 A2 -0.02863 0.02526 -0.14790 -0.00243 -0.02831 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05495 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00567 0.01218 0.13872 0.57837 0.78989 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.60778925D-06 EMin= 5.67461937D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01126610 RMS(Int)= 0.00007637 Iteration 2 RMS(Cart)= 0.00007076 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71097 -0.00152 0.00000 0.00000 0.00000 10.71097 R2 9.64541 -0.00003 0.00000 0.02178 0.02179 9.66720 R3 1.82760 -0.00219 0.00000 -0.00432 -0.00431 1.82329 R4 1.82320 -0.00001 0.00000 0.00001 0.00001 1.82321 A1 1.79982 -0.00009 0.00000 0.00022 0.00022 1.80004 A2 2.11824 -0.00006 0.00000 -0.01336 -0.01334 2.10489 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.019774 0.001800 NO RMS Displacement 0.011253 0.001200 NO Predicted change in Energy=-4.783794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116517 0.000000 -1.874110 2 8 0 -0.209594 0.000000 3.793126 3 1 0 0.549821 -0.000000 3.197971 4 1 0 -0.961717 -0.000000 3.188850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.668000 0.000000 3 H 5.115663 0.964842 0.000000 4 H 5.133023 0.964800 1.511566 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9643569 1.0970954 1.0943603 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.4957983473 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 off. Nuclear repulsion after empirical dispersion term = 42.4951020798 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005564 0.000000 -0.000731 Rot= 1.000000 0.000000 -0.000086 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70061241 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000027157 -0.000000000 0.001550582 2 8 -0.000003622 -0.000000000 -0.001534726 3 1 0.000045319 0.000000000 -0.000014526 4 1 -0.000014541 0.000000000 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550582 RMS 0.000630008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195007 RMS 0.000514476 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 215 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-06 DEPred=-4.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7746D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05160 R2 -0.00688 0.02289 R3 0.13088 -0.03662 0.75846 R4 -0.02238 0.01113 0.07129 0.59935 A1 -0.00613 -0.00260 0.10875 0.00643 0.15771 A2 -0.02931 0.02519 -0.15233 -0.00306 -0.02911 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05571 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.01218 0.13841 0.57906 0.81548 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.52612507D-03 Quartic linear search produced a step of 0.00242. Iteration 1 RMS(Cart)= 0.00040785 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.71097 -0.00120 0.00000 0.00000 0.00000 10.71097 R2 9.66720 -0.00035 0.00005 0.00070 0.00075 9.66795 R3 1.82329 -0.00018 -0.00001 -0.00000 -0.00001 1.82328 R4 1.82321 0.00001 0.00000 0.00000 0.00000 1.82321 A1 1.80004 0.00001 0.00000 0.00002 0.00002 1.80006 A2 2.10489 -0.00052 -0.00003 -0.00049 -0.00052 2.10438 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-3.018116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.668 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1157 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1348 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6016 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829731 RMS(Int)= 0.00409620 Iteration 2 RMS(Cart)= 0.00001636 RMS(Int)= 0.00409616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00409616 Iteration 1 RMS(Cart)= 0.00189535 RMS(Int)= 0.00093647 Iteration 2 RMS(Cart)= 0.00043330 RMS(Int)= 0.00101572 Iteration 3 RMS(Cart)= 0.00009909 RMS(Int)= 0.00105382 Iteration 4 RMS(Cart)= 0.00002266 RMS(Int)= 0.00106341 Iteration 5 RMS(Cart)= 0.00000518 RMS(Int)= 0.00106564 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00106616 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00106628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114093 0.000000 -1.882751 2 8 0 -0.207729 0.000000 3.796477 3 1 0 0.548576 -0.000000 3.193756 4 1 0 -0.964761 -0.000000 3.198356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.680000 0.000000 3 H 5.119576 0.967093 0.000000 4 H 5.151823 0.964804 1.513344 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0092862 1.0924397 1.0897218 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.4139934404 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 off. Nuclear repulsion after empirical dispersion term = 42.4132988472 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003828 0.000000 -0.011315 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70057271 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026886 -0.000000000 0.001540459 2 8 0.001710537 -0.000000000 -0.002824533 3 1 -0.001723122 0.000000000 0.001317464 4 1 0.000039471 0.000000000 -0.000033390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824533 RMS 0.001224241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190730 RMS 0.001006057 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 216 out of 501 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 R4 A1 R1 0.05160 R2 -0.00688 0.02289 R3 0.13088 -0.03662 0.75846 R4 -0.02238 0.01113 0.07129 0.59935 A1 -0.00613 -0.00260 0.10875 0.00643 0.15771 A2 -0.02931 0.02519 -0.15233 -0.00306 -0.02911 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05571 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00551 0.01218 0.13840 0.57904 0.81453 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.44431107D-06 EMin= 5.50890034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01147422 RMS(Int)= 0.00007937 Iteration 2 RMS(Cart)= 0.00007343 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.73364 -0.00151 0.00000 0.00000 0.00000 10.73364 R2 9.67460 -0.00003 0.00000 0.02218 0.02219 9.69679 R3 1.82754 -0.00219 0.00000 -0.00429 -0.00428 1.82327 R4 1.82322 -0.00001 0.00000 0.00001 0.00001 1.82322 A1 1.80006 -0.00009 0.00000 0.00022 0.00022 1.80028 A2 2.11386 -0.00006 0.00000 -0.01362 -0.01360 2.10026 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.020132 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-4.701404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.117529 -0.000000 -1.883162 2 8 0 -0.211037 -0.000000 3.796068 3 1 0 0.551091 0.000000 3.204410 4 1 0 -0.960533 0.000000 3.188522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.680000 0.000000 3 H 5.131320 0.964831 0.000000 4 H 5.141268 0.964809 1.511707 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.8678790 1.0924135 1.0897010 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.4237169362 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 off. Nuclear repulsion after empirical dispersion term = 42.4230224206 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005668 -0.000000 -0.000751 Rot= 1.000000 -0.000000 -0.000086 0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70057743 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026481 0.000000000 0.001539117 2 8 0.000007265 0.000000000 -0.001529337 3 1 0.000028829 -0.000000000 -0.000009045 4 1 -0.000009614 -0.000000000 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539117 RMS 0.000626466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187519 RMS 0.000510879 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 216 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.72D-06 DEPred=-4.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9133D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05195 R2 -0.00686 0.02250 R3 0.13336 -0.03683 0.77591 R4 -0.02207 0.01084 0.07322 0.59937 A1 -0.00572 -0.00290 0.11140 0.00654 0.15793 A2 -0.02971 0.02508 -0.15528 -0.00349 -0.02966 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05615 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.01218 0.13820 0.57945 0.83332 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.41456419D-03 Quartic linear search produced a step of 0.00201. Iteration 1 RMS(Cart)= 0.00025799 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.73364 -0.00119 0.00000 0.00000 0.00000 10.73364 R2 9.69679 -0.00035 0.00004 0.00043 0.00048 9.69727 R3 1.82327 -0.00019 -0.00001 -0.00000 -0.00001 1.82326 R4 1.82322 0.00001 0.00000 0.00000 0.00000 1.82323 A1 1.80028 0.00001 0.00000 0.00002 0.00002 1.80030 A2 2.10026 -0.00051 -0.00003 -0.00030 -0.00033 2.09993 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-9.450920D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.68 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1313 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1485 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.336 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830333 RMS(Int)= 0.00409159 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00409156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00409156 Iteration 1 RMS(Cart)= 0.00189248 RMS(Int)= 0.00093331 Iteration 2 RMS(Cart)= 0.00043167 RMS(Int)= 0.00101217 Iteration 3 RMS(Cart)= 0.00009850 RMS(Int)= 0.00104999 Iteration 4 RMS(Cart)= 0.00002248 RMS(Int)= 0.00105949 Iteration 5 RMS(Cart)= 0.00000513 RMS(Int)= 0.00106170 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00106221 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00106232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115065 -0.000000 -1.891798 2 8 0 -0.209109 -0.000000 3.799425 3 1 0 0.549818 0.000000 3.200056 4 1 0 -0.963651 0.000000 3.198154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.692000 0.000000 3 H 5.135080 0.967064 0.000000 4 H 5.160204 0.964812 1.513470 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9014850 1.0877881 1.0850926 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.3423027918 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 off. Nuclear repulsion after empirical dispersion term = 42.3416099261 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003904 -0.000000 -0.011304 Rot= 1.000000 -0.000000 0.000074 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70053804 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000026263 0.000000000 0.001529120 2 8 0.001713051 0.000000000 -0.002801327 3 1 -0.001731211 -0.000000000 0.001304716 4 1 0.000044423 -0.000000000 -0.000032508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801327 RMS 0.001218718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189373 RMS 0.001003076 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 217 out of 501 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 R4 A1 R1 0.05195 R2 -0.00686 0.02250 R3 0.13336 -0.03683 0.77591 R4 -0.02207 0.01084 0.07322 0.59937 A1 -0.00572 -0.00290 0.11140 0.00654 0.15793 A2 -0.02971 0.02508 -0.15528 -0.00349 -0.02966 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05615 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00540 0.01218 0.13819 0.57944 0.83233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.28372382D-06 EMin= 5.39740602D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01152677 RMS(Int)= 0.00008018 Iteration 2 RMS(Cart)= 0.00007413 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.75632 -0.00150 0.00000 0.00000 0.00000 10.75632 R2 9.70389 -0.00003 0.00000 0.02230 0.02231 9.72621 R3 1.82749 -0.00219 0.00000 -0.00425 -0.00424 1.82325 R4 1.82323 -0.00001 0.00000 0.00001 0.00001 1.82324 A1 1.80030 -0.00010 0.00000 0.00022 0.00022 1.80052 A2 2.10942 -0.00005 0.00000 -0.01369 -0.01366 2.09576 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.020234 0.001800 NO RMS Displacement 0.011513 0.001200 NO Predicted change in Energy=-4.621278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118509 -0.000000 -1.892220 2 8 0 -0.212443 -0.000000 3.799005 3 1 0 0.552314 0.000000 3.210764 4 1 0 -0.959369 0.000000 3.188290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.692000 0.000000 3 H 5.146887 0.964822 0.000000 4 H 5.149623 0.964817 1.511850 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.7781997 1.0877608 1.0850709 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.3519284624 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 off. Nuclear repulsion after empirical dispersion term = 42.3512356695 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005689 -0.000000 -0.000770 Rot= 1.000000 -0.000000 -0.000085 0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70054268 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025792 0.000000000 0.001527912 2 8 0.000019591 0.000000000 -0.001525066 3 1 0.000010676 -0.000000000 -0.000002737 4 1 -0.000004476 -0.000000000 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527912 RMS 0.000623266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180382 RMS 0.000507522 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 217 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-06 DEPred=-4.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9512D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05205 R2 -0.00677 0.02222 R3 0.13445 -0.03671 0.78549 R4 -0.02191 0.01069 0.07423 0.59939 A1 -0.00551 -0.00304 0.11283 0.00660 0.15805 A2 -0.02981 0.02491 -0.15658 -0.00371 -0.02994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05625 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01218 0.13809 0.57965 0.84312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.35724625D-03 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00010616 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.75632 -0.00118 0.00000 0.00000 0.00000 10.75632 R2 9.72621 -0.00034 0.00004 0.00017 0.00021 9.72641 R3 1.82325 -0.00021 -0.00001 -0.00000 -0.00001 1.82324 R4 1.82324 0.00000 0.00000 0.00000 0.00000 1.82324 A1 1.80052 0.00001 0.00000 0.00001 0.00001 1.80054 A2 2.09576 -0.00050 -0.00002 -0.00012 -0.00014 2.09562 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-8.766796D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.692 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1469 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1622 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.078 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830911 RMS(Int)= 0.00408713 Iteration 2 RMS(Cart)= 0.00001641 RMS(Int)= 0.00408709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408709 Iteration 1 RMS(Cart)= 0.00188969 RMS(Int)= 0.00093025 Iteration 2 RMS(Cart)= 0.00043009 RMS(Int)= 0.00100875 Iteration 3 RMS(Cart)= 0.00009793 RMS(Int)= 0.00104630 Iteration 4 RMS(Cart)= 0.00002230 RMS(Int)= 0.00105571 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00105789 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105839 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116005 0.000000 -1.900849 2 8 0 -0.210452 0.000000 3.802369 3 1 0 0.551013 -0.000000 3.206269 4 1 0 -0.962563 -0.000000 3.198048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.704000 0.000000 3 H 5.150492 0.967038 0.000000 4 H 5.168695 0.964819 1.513598 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.8006621 1.0831656 1.0804924 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.2709031415 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 off. Nuclear repulsion after empirical dispersion term = 42.2702119746 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003981 0.000000 -0.011293 Rot= 1.000000 0.000000 0.000073 -0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70050359 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025626 -0.000000000 0.001518044 2 8 0.001716993 -0.000000000 -0.002779755 3 1 -0.001740842 0.000000000 0.001293330 4 1 0.000049476 0.000000000 -0.000031619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779755 RMS 0.001214046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189985 RMS 0.001000837 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 218 out of 501 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 R4 A1 R1 0.05205 R2 -0.00677 0.02222 R3 0.13445 -0.03671 0.78549 R4 -0.02191 0.01069 0.07423 0.59939 A1 -0.00551 -0.00304 0.11283 0.00660 0.15805 A2 -0.02981 0.02491 -0.15658 -0.00371 -0.02994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05625 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00534 0.01218 0.13808 0.57964 0.84210 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.13442482D-06 EMin= 5.33998352D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01143469 RMS(Int)= 0.00007892 Iteration 2 RMS(Cart)= 0.00007299 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77900 -0.00148 0.00000 0.00000 0.00000 10.77900 R2 9.73302 -0.00003 0.00000 0.02215 0.02217 9.75519 R3 1.82744 -0.00219 0.00000 -0.00421 -0.00420 1.82324 R4 1.82324 -0.00002 0.00000 0.00001 0.00001 1.82325 A1 1.80054 -0.00010 0.00000 0.00022 0.00022 1.80076 A2 2.10511 -0.00005 0.00000 -0.01357 -0.01354 2.09157 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.020094 0.001800 NO RMS Displacement 0.011422 0.001200 NO Predicted change in Energy=-4.547515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119414 0.000000 -1.901281 2 8 0 -0.213759 0.000000 3.801938 3 1 0 0.553444 -0.000000 3.216903 4 1 0 -0.958278 -0.000000 3.188279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.704000 0.000000 3 H 5.162223 0.964815 0.000000 4 H 5.158228 0.964824 1.511993 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.6962000 1.0831374 1.0804697 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.2804412060 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 off. Nuclear repulsion after empirical dispersion term = 42.2797501074 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.96D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005633 0.000000 -0.000788 Rot= 1.000000 0.000000 -0.000083 -0.000000 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70050815 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025116 -0.000000000 0.001516958 2 8 0.000032223 -0.000000000 -0.001521158 3 1 -0.000007637 0.000000000 0.000003683 4 1 0.000000530 0.000000000 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521158 RMS 0.000620270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173419 RMS 0.000504363 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 218 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.56D-06 DEPred=-4.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8947D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05191 R2 -0.00661 0.02204 R3 0.13410 -0.03624 0.78683 R4 -0.02191 0.01069 0.07429 0.59939 A1 -0.00551 -0.00304 0.11301 0.00660 0.15806 A2 -0.02962 0.02470 -0.15617 -0.00371 -0.02994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05600 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.01218 0.13807 0.57968 0.84445 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.35236271D-03 Quartic linear search produced a step of 0.00146. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77900 -0.00117 0.00000 0.00000 0.00000 10.77900 R2 9.75519 -0.00034 0.00003 -0.00009 -0.00006 9.75513 R3 1.82324 -0.00022 -0.00001 -0.00000 -0.00001 1.82323 R4 1.82325 -0.00000 0.00000 0.00000 0.00000 1.82325 A1 1.80076 0.00000 0.00000 0.00001 0.00001 1.80077 A2 2.09157 -0.00049 -0.00002 0.00006 0.00004 2.09162 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.043482D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.704 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1622 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1758 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8382 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831447 RMS(Int)= 0.00408297 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00408294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408294 Iteration 1 RMS(Cart)= 0.00188709 RMS(Int)= 0.00092742 Iteration 2 RMS(Cart)= 0.00042863 RMS(Int)= 0.00100556 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00104287 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00105220 Iteration 5 RMS(Cart)= 0.00000503 RMS(Int)= 0.00105436 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105485 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116871 0.000000 -1.909904 2 8 0 -0.211707 0.000000 3.805310 3 1 0 0.552116 -0.000000 3.212272 4 1 0 -0.961545 -0.000000 3.198160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.716000 0.000000 3 H 5.165678 0.967015 0.000000 4 H 5.177430 0.964826 1.513727 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.7079719 1.0785721 1.0759208 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.1997990233 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 off. Nuclear repulsion after empirical dispersion term = 42.1991095270 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004054 0.000000 -0.011281 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70046935 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000025002 -0.000000000 0.001507223 2 8 0.001721493 -0.000000000 -0.002759653 3 1 -0.001750878 0.000000000 0.001283192 4 1 0.000054387 0.000000000 -0.000030763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759653 RMS 0.001209946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191613 RMS 0.000999039 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 219 out of 501 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 R4 A1 R1 0.05191 R2 -0.00661 0.02204 R3 0.13410 -0.03624 0.78683 R4 -0.02191 0.01069 0.07429 0.59939 A1 -0.00551 -0.00304 0.11301 0.00660 0.15806 A2 -0.02962 0.02470 -0.15617 -0.00371 -0.02994 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05600 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00533 0.01218 0.13806 0.57967 0.84341 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00171017D-06 EMin= 5.33483708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01121378 RMS(Int)= 0.00007585 Iteration 2 RMS(Cart)= 0.00007023 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.80167 -0.00147 0.00000 0.00000 0.00000 10.80167 R2 9.76172 -0.00003 0.00000 0.02177 0.02179 9.78350 R3 1.82739 -0.00219 0.00000 -0.00418 -0.00417 1.82322 R4 1.82326 -0.00002 0.00000 0.00001 0.00001 1.82326 A1 1.80077 -0.00011 0.00000 0.00022 0.00022 1.80099 A2 2.10111 -0.00005 0.00000 -0.01328 -0.01326 2.08785 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.019738 0.001800 NO RMS Displacement 0.011202 0.001200 NO Predicted change in Energy=-4.482612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.120207 0.000000 -1.910345 2 8 0 -0.214941 0.000000 3.804870 3 1 0 0.554444 -0.000000 3.222717 4 1 0 -0.957303 -0.000000 3.188595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.716000 0.000000 3 H 5.177208 0.964808 0.000000 4 H 5.167196 0.964829 1.512132 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.6216185 1.0785430 1.0758974 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.2092637271 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 off. Nuclear repulsion after empirical dispersion term = 42.2085742950 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005509 -0.000000 -0.000801 Rot= 1.000000 -0.000000 -0.000081 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70047384 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000024476 -0.000000000 0.001506239 2 8 0.000043939 -0.000000000 -0.001516841 3 1 -0.000024632 0.000000000 0.000009485 4 1 0.000005170 0.000000000 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516841 RMS 0.000617307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166459 RMS 0.000501324 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 219 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7533D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05154 R2 -0.00639 0.02197 R3 0.13240 -0.03549 0.78025 R4 -0.02205 0.01082 0.07343 0.59937 A1 -0.00571 -0.00289 0.11197 0.00655 0.15797 A2 -0.02917 0.02445 -0.15418 -0.00352 -0.02968 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05544 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.01218 0.13814 0.57958 0.83762 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.39653805D-03 Quartic linear search produced a step of 0.00136. Iteration 1 RMS(Cart)= 0.00017494 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.80167 -0.00117 0.00000 0.00000 0.00000 10.80167 R2 9.78350 -0.00034 0.00003 -0.00034 -0.00031 9.78320 R3 1.82322 -0.00023 -0.00001 -0.00000 -0.00001 1.82322 R4 1.82326 -0.00000 0.00000 -0.00000 -0.00000 1.82326 A1 1.80099 -0.00000 0.00000 0.00001 0.00001 1.80100 A2 2.08785 -0.00048 -0.00002 0.00023 0.00021 2.08807 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-8.873873D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.716 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1772 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1892 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6253 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831931 RMS(Int)= 0.00407926 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00407923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407923 Iteration 1 RMS(Cart)= 0.00188478 RMS(Int)= 0.00092489 Iteration 2 RMS(Cart)= 0.00042733 RMS(Int)= 0.00100273 Iteration 3 RMS(Cart)= 0.00009692 RMS(Int)= 0.00103982 Iteration 4 RMS(Cart)= 0.00002198 RMS(Int)= 0.00104907 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00105121 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105170 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.117628 0.000000 -1.918961 2 8 0 -0.212832 0.000000 3.808248 3 1 0 0.553091 -0.000000 3.217962 4 1 0 -0.960637 -0.000000 3.198588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.728000 0.000000 3 H 5.180525 0.966993 0.000000 4 H 5.186518 0.964831 1.513852 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.6236568 1.0740073 1.0713779 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.1289960168 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 off. Nuclear repulsion after empirical dispersion term = 42.1283081635 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004121 -0.000000 -0.011271 Rot= 1.000000 -0.000000 0.000072 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70043532 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000024411 -0.000000000 0.001496642 2 8 0.001725715 -0.000000000 -0.002740810 3 1 -0.001760203 0.000000000 0.001274152 4 1 0.000058899 0.000000000 -0.000029984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740810 RMS 0.001206124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193292 RMS 0.000997372 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 220 out of 501 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 R4 A1 R1 0.05154 R2 -0.00639 0.02197 R3 0.13240 -0.03549 0.78025 R4 -0.02205 0.01082 0.07343 0.59937 A1 -0.00571 -0.00289 0.11197 0.00655 0.15797 A2 -0.02917 0.02445 -0.15418 -0.00352 -0.02968 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05544 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00538 0.01218 0.13814 0.57956 0.83658 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.88888916D-06 EMin= 5.37860534D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01088435 RMS(Int)= 0.00007137 Iteration 2 RMS(Cart)= 0.00006619 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.82435 -0.00146 0.00000 0.00000 -0.00000 10.82435 R2 9.78977 -0.00003 0.00000 0.02119 0.02120 9.81098 R3 1.82735 -0.00219 0.00000 -0.00415 -0.00414 1.82321 R4 1.82327 -0.00003 0.00000 0.00000 0.00000 1.82327 A1 1.80100 -0.00011 0.00000 0.00022 0.00022 1.80122 A2 2.09757 -0.00004 0.00000 -0.01286 -0.01284 2.08473 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.019198 0.001800 NO RMS Displacement 0.010874 0.001200 NO Predicted change in Energy=-4.428700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.120859 0.000000 -1.919407 2 8 0 -0.215953 0.000000 3.807803 3 1 0 0.555286 -0.000000 3.228121 4 1 0 -0.956481 -0.000000 3.189321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.728000 0.000000 3 H 5.191745 0.964801 0.000000 4 H 5.176617 0.964833 1.512265 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.5535744 1.0739777 1.0713540 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.1384054899 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 off. Nuclear repulsion after empirical dispersion term = 42.1377176971 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005328 -0.000000 -0.000810 Rot= 1.000000 -0.000000 -0.000079 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70043977 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023894 -0.000000000 0.001495739 2 8 0.000053673 -0.000000000 -0.001511465 3 1 -0.000039003 0.000000000 0.000014063 4 1 0.000009224 0.000000000 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511465 RMS 0.000614208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159360 RMS 0.000498309 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 220 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-06 DEPred=-4.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5400D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05098 R2 -0.00613 0.02199 R3 0.12956 -0.03455 0.76671 R4 -0.02232 0.01106 0.07174 0.59934 A1 -0.00608 -0.00263 0.10983 0.00645 0.15778 A2 -0.02848 0.02419 -0.15084 -0.00314 -0.02919 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.05462 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.01218 0.13830 0.57932 0.82363 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.48518803D-03 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00029019 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.82435 -0.00116 -0.00000 0.00000 0.00000 10.82435 R2 9.81098 -0.00033 0.00003 -0.00055 -0.00052 9.81046 R3 1.82321 -0.00025 -0.00001 -0.00000 -0.00001 1.82320 R4 1.82327 -0.00001 0.00000 -0.00000 -0.00000 1.82327 A1 1.80122 -0.00001 0.00000 0.00001 0.00001 1.80123 A2 2.08473 -0.00047 -0.00002 0.00038 0.00036 2.08509 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.906621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.728 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1917 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2022 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.4463 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832368 RMS(Int)= 0.00407618 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00407615 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407615 Iteration 1 RMS(Cart)= 0.00188275 RMS(Int)= 0.00092271 Iteration 2 RMS(Cart)= 0.00042621 RMS(Int)= 0.00100028 Iteration 3 RMS(Cart)= 0.00009652 RMS(Int)= 0.00103718 Iteration 4 RMS(Cart)= 0.00002186 RMS(Int)= 0.00104637 Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.00104849 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104898 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118251 0.000000 -1.928017 2 8 0 -0.213796 0.000000 3.811187 3 1 0 0.553913 -0.000000 3.223258 4 1 0 -0.959873 -0.000000 3.199410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.740000 0.000000 3 H 5.194944 0.966973 0.000000 4 H 5.196041 0.964833 1.513974 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.5473056 1.0694711 1.0668635 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.0584997947 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 off. Nuclear repulsion after empirical dispersion term = 42.0578135573 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004177 0.000000 -0.011261 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70040152 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023873 -0.000000000 0.001486282 2 8 0.001728932 -0.000000000 -0.002723005 3 1 -0.001767821 0.000000000 0.001266052 4 1 0.000062762 0.000000000 -0.000029329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723005 RMS 0.001202305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194140 RMS 0.000995545 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 221 out of 501 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 R4 A1 R1 0.05098 R2 -0.00613 0.02199 R3 0.12956 -0.03455 0.76671 R4 -0.02232 0.01106 0.07174 0.59934 A1 -0.00608 -0.00263 0.10983 0.00645 0.15778 A2 -0.02848 0.02419 -0.15084 -0.00314 -0.02919 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.05462 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00547 0.01218 0.13829 0.57931 0.82261 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.79646597D-06 EMin= 5.46672352D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01046799 RMS(Int)= 0.00006588 Iteration 2 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.84703 -0.00145 0.00000 0.00000 -0.00000 10.84703 R2 9.81702 -0.00003 0.00000 0.02044 0.02046 9.83748 R3 1.82731 -0.00219 0.00000 -0.00413 -0.00412 1.82319 R4 1.82327 -0.00003 0.00000 0.00000 0.00000 1.82327 A1 1.80123 -0.00011 0.00000 0.00021 0.00021 1.80144 A2 2.09460 -0.00004 0.00000 -0.01233 -0.01231 2.08228 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.018510 0.001800 NO RMS Displacement 0.010459 0.001200 NO Predicted change in Energy=-4.384464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121350 0.000000 -1.928467 2 8 0 -0.216772 0.000000 3.810740 3 1 0 0.555953 -0.000000 3.233053 4 1 0 -0.955839 0.000000 3.190512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.740000 0.000000 3 H 5.205769 0.964793 0.000000 4 H 5.186552 0.964833 1.512391 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.4906300 1.0694412 1.0668392 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 42.0678685922 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 off. Nuclear repulsion after empirical dispersion term = 42.0671824124 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.005101 -0.000000 -0.000814 Rot= 1.000000 -0.000000 -0.000077 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70040592 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023384 -0.000000000 0.001485443 2 8 0.000060782 -0.000000000 -0.001504689 3 1 -0.000049963 0.000000000 0.000017112 4 1 0.000012564 0.000000000 0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504689 RMS 0.000610862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152052 RMS 0.000495240 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 221 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-06 DEPred=-4.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2690D-02 Trust test= 1.00D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05028 R2 -0.00586 0.02212 R3 0.12583 -0.03356 0.74771 R4 -0.02270 0.01140 0.06934 0.59928 A1 -0.00660 -0.00227 0.10677 0.00629 0.15750 A2 -0.02764 0.02395 -0.14649 -0.00261 -0.02851 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.05363 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01218 0.13853 0.57891 0.80407 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.61202924D-03 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00038719 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.84703 -0.00115 -0.00000 0.00000 0.00000 10.84703 R2 9.83748 -0.00033 0.00003 -0.00072 -0.00069 9.83678 R3 1.82319 -0.00025 -0.00001 -0.00000 -0.00001 1.82319 R4 1.82327 -0.00001 0.00000 -0.00000 -0.00000 1.82327 A1 1.80144 -0.00001 0.00000 0.00001 0.00001 1.80145 A2 2.08228 -0.00046 -0.00002 0.00050 0.00048 2.08276 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.718844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.74 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.2058 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2149 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.3059 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832721 RMS(Int)= 0.00407364 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00407360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407360 Iteration 1 RMS(Cart)= 0.00188124 RMS(Int)= 0.00092099 Iteration 2 RMS(Cart)= 0.00042533 RMS(Int)= 0.00099835 Iteration 3 RMS(Cart)= 0.00009620 RMS(Int)= 0.00103511 Iteration 4 RMS(Cart)= 0.00002176 RMS(Int)= 0.00104425 Iteration 5 RMS(Cart)= 0.00000492 RMS(Int)= 0.00104636 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104684 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118718 0.000000 -1.937072 2 8 0 -0.214573 0.000000 3.814129 3 1 0 0.554563 -0.000000 3.228099 4 1 0 -0.959279 -0.000000 3.200683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.752000 0.000000 3 H 5.208868 0.966955 0.000000 4 H 5.206061 0.964833 1.514091 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.4775965 1.0649636 1.0623774 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.9883118717 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 off. Nuclear repulsion after empirical dispersion term = 41.9876272239 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004223 0.000000 -0.011253 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70036794 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023403 -0.000000000 0.001476127 2 8 0.001730889 -0.000000000 -0.002706333 3 1 -0.001773407 0.000000000 0.001259028 4 1 0.000065920 0.000000000 -0.000028822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706333 RMS 0.001198437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193931 RMS 0.000993488 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 222 out of 501 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 R4 A1 R1 0.05028 R2 -0.00586 0.02212 R3 0.12583 -0.03356 0.74771 R4 -0.02270 0.01140 0.06934 0.59928 A1 -0.00660 -0.00227 0.10677 0.00629 0.15750 A2 -0.02764 0.02395 -0.14649 -0.00261 -0.02851 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.05363 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00559 0.01218 0.13852 0.57889 0.80306 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.72685316D-06 EMin= 5.59291580D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00999197 RMS(Int)= 0.00005986 Iteration 2 RMS(Cart)= 0.00005583 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.86970 -0.00144 0.00000 0.00000 -0.00000 10.86970 R2 9.84333 -0.00003 0.00000 0.01958 0.01959 9.86292 R3 1.82728 -0.00219 0.00000 -0.00411 -0.00410 1.82318 R4 1.82327 -0.00003 0.00000 -0.00000 -0.00000 1.82327 A1 1.80145 -0.00012 0.00000 0.00020 0.00020 1.80165 A2 2.09227 -0.00003 0.00000 -0.01173 -0.01171 2.08056 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001933 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.017718 0.001800 NO RMS Displacement 0.009984 0.001200 NO Predicted change in Energy=-4.351678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121668 -0.000000 -1.937522 2 8 0 -0.217381 -0.000000 3.813682 3 1 0 0.556436 0.000000 3.237475 4 1 0 -0.955394 0.000000 3.192203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.752000 0.000000 3 H 5.219235 0.964784 0.000000 4 H 5.197036 0.964831 1.512508 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.4315326 1.0649335 1.0623531 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.9976579077 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 off. Nuclear repulsion after empirical dispersion term = 41.9969733149 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004843 -0.000000 -0.000813 Rot= 1.000000 -0.000000 -0.000075 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70037231 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022958 0.000000000 0.001475338 2 8 0.000064995 0.000000000 -0.001496384 3 1 -0.000057041 -0.000000000 0.000018550 4 1 0.000015004 -0.000000000 0.000002495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496384 RMS 0.000607204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144510 RMS 0.000492061 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 222 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-06 DEPred=-4.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9577D-02 Trust test= 1.00D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04949 R2 -0.00560 0.02235 R3 0.12153 -0.03263 0.72499 R4 -0.02317 0.01181 0.06639 0.59921 A1 -0.00722 -0.00185 0.10302 0.00609 0.15715 A2 -0.02669 0.02374 -0.14151 -0.00196 -0.02769 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05254 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01218 0.13883 0.57830 0.78079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07653194D-08 EMin= 5.76970624D-03 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00046225 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.86970 -0.00114 -0.00000 0.00000 0.00000 10.86970 R2 9.86292 -0.00033 0.00003 -0.00086 -0.00083 9.86209 R3 1.82318 -0.00026 -0.00001 -0.00000 -0.00001 1.82317 R4 1.82327 -0.00001 -0.00000 -0.00000 -0.00000 1.82326 A1 1.80165 -0.00001 0.00000 0.00001 0.00001 1.80166 A2 2.08056 -0.00046 -0.00002 0.00059 0.00057 2.08113 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-5.398472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.752 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2192 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.227 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.2072 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833005 RMS(Int)= 0.00407176 Iteration 2 RMS(Cart)= 0.00001650 RMS(Int)= 0.00407172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407172 Iteration 1 RMS(Cart)= 0.00188018 RMS(Int)= 0.00091973 Iteration 2 RMS(Cart)= 0.00042471 RMS(Int)= 0.00099694 Iteration 3 RMS(Cart)= 0.00009597 RMS(Int)= 0.00103358 Iteration 4 RMS(Cart)= 0.00002169 RMS(Int)= 0.00104269 Iteration 5 RMS(Cart)= 0.00000490 RMS(Int)= 0.00104479 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104527 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119019 0.000000 -1.946124 2 8 0 -0.215151 0.000000 3.817075 3 1 0 0.555033 -0.000000 3.232450 4 1 0 -0.958871 -0.000000 3.202438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.764000 0.000000 3 H 5.222257 0.966938 0.000000 4 H 5.216611 0.964831 1.514201 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.4133726 1.0604845 1.0579196 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.9184339639 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 off. Nuclear repulsion after empirical dispersion term = 41.9177508797 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004257 0.000000 -0.011247 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70033459 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000023010 -0.000000000 0.001466158 2 8 0.001731413 -0.000000000 -0.002690796 3 1 -0.001776660 0.000000000 0.001253130 4 1 0.000068256 0.000000000 -0.000028492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690796 RMS 0.001194454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192426 RMS 0.000991120 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 223 out of 501 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 R4 A1 R1 0.04949 R2 -0.00560 0.02235 R3 0.12153 -0.03263 0.72499 R4 -0.02317 0.01181 0.06639 0.59921 A1 -0.00722 -0.00185 0.10302 0.00609 0.15715 A2 -0.02669 0.02374 -0.14151 -0.00196 -0.02769 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05254 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00575 0.01218 0.13882 0.57828 0.77983 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.67827828D-06 EMin= 5.74985501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00947956 RMS(Int)= 0.00005371 Iteration 2 RMS(Cart)= 0.00005027 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.89238 -0.00143 0.00000 0.00000 -0.00000 10.89238 R2 9.86864 -0.00003 0.00000 0.01865 0.01866 9.88729 R3 1.82725 -0.00219 0.00000 -0.00410 -0.00409 1.82316 R4 1.82327 -0.00003 0.00000 -0.00001 -0.00001 1.82326 A1 1.80166 -0.00012 0.00000 0.00020 0.00020 1.80185 A2 2.09064 -0.00003 0.00000 -0.01108 -0.01106 2.07958 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.016862 0.001800 NO RMS Displacement 0.009473 0.001200 NO Predicted change in Energy=-4.329339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121809 0.000000 -1.946571 2 8 0 -0.217777 0.000000 3.816630 3 1 0 0.556733 -0.000000 3.241372 4 1 0 -0.955154 -0.000000 3.194406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.764000 0.000000 3 H 5.232129 0.964773 0.000000 4 H 5.208081 0.964826 1.512617 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.3747732 1.0604545 1.0578954 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.9277724438 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 off. Nuclear repulsion after empirical dispersion term = 41.9270894128 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004566 0.000000 -0.000807 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70033893 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022624 -0.000000000 0.001465409 2 8 0.000066318 -0.000000000 -0.001486643 3 1 -0.000060299 0.000000000 0.000018478 4 1 0.000016605 0.000000000 0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486643 RMS 0.000603234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136761 RMS 0.000488757 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 223 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-06 DEPred=-4.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6219D-02 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04867 R2 -0.00538 0.02267 R3 0.11698 -0.03189 0.70033 R4 -0.02369 0.01226 0.06307 0.59912 A1 -0.00791 -0.00140 0.09884 0.00586 0.15676 A2 -0.02572 0.02360 -0.13626 -0.00124 -0.02678 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05142 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01218 0.13919 0.57745 0.75573 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31830696D-08 EMin= 5.94943628D-03 Quartic linear search produced a step of 0.00132. Iteration 1 RMS(Cart)= 0.00051356 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.89238 -0.00114 -0.00000 0.00000 0.00000 10.89238 R2 9.88729 -0.00033 0.00002 -0.00095 -0.00093 9.88636 R3 1.82316 -0.00026 -0.00001 -0.00000 -0.00001 1.82315 R4 1.82326 -0.00001 -0.00000 -0.00000 -0.00000 1.82325 A1 1.80185 -0.00002 0.00000 0.00000 0.00001 1.80186 A2 2.07958 -0.00045 -0.00001 0.00065 0.00064 2.08022 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-6.660324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.764 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2321 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2385 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.1512 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833220 RMS(Int)= 0.00407055 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00407051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407051 Iteration 1 RMS(Cart)= 0.00187959 RMS(Int)= 0.00091893 Iteration 2 RMS(Cart)= 0.00042432 RMS(Int)= 0.00099604 Iteration 3 RMS(Cart)= 0.00009583 RMS(Int)= 0.00103261 Iteration 4 RMS(Cart)= 0.00002164 RMS(Int)= 0.00104170 Iteration 5 RMS(Cart)= 0.00000489 RMS(Int)= 0.00104379 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.00104426 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119150 0.000000 -1.955170 2 8 0 -0.215524 0.000000 3.820026 3 1 0 0.555321 -0.000000 3.236298 4 1 0 -0.958655 -0.000000 3.204685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.776000 0.000000 3 H 5.235098 0.966923 0.000000 4 H 5.227702 0.964825 1.514306 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.3534974 1.0560338 1.0534900 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.8488651104 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 off. Nuclear repulsion after empirical dispersion term = 41.8481835646 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004279 -0.000000 -0.011243 Rot= 1.000000 -0.000000 0.000069 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70030146 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022700 -0.000000000 0.001456359 2 8 0.001730712 -0.000000000 -0.002676559 3 1 -0.001777705 0.000000000 0.001248572 4 1 0.000069693 0.000000000 -0.000028373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676559 RMS 0.001190436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189803 RMS 0.000988499 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 224 out of 501 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 R4 A1 R1 0.04867 R2 -0.00538 0.02267 R3 0.11698 -0.03189 0.70033 R4 -0.02369 0.01226 0.06307 0.59912 A1 -0.00791 -0.00140 0.09884 0.00586 0.15676 A2 -0.02572 0.02360 -0.13626 -0.00124 -0.02678 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.05142 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00593 0.01218 0.13918 0.57742 0.75481 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.64969088D-06 EMin= 5.92879055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00895484 RMS(Int)= 0.00004774 Iteration 2 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.91506 -0.00142 0.00000 0.00000 -0.00000 10.91506 R2 9.89290 -0.00003 0.00000 0.01768 0.01769 9.91059 R3 1.82722 -0.00219 0.00000 -0.00409 -0.00408 1.82313 R4 1.82326 -0.00004 0.00000 -0.00001 -0.00001 1.82324 A1 1.80186 -0.00012 0.00000 0.00019 0.00019 1.80204 A2 2.08973 -0.00003 0.00000 -0.01041 -0.01040 2.07933 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.015982 0.001800 NO RMS Displacement 0.008949 0.001200 NO Predicted change in Energy=-4.316831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121777 0.000000 -1.955613 2 8 0 -0.217962 0.000000 3.819586 3 1 0 0.556849 -0.000000 3.244755 4 1 0 -0.955117 -0.000000 3.197110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.776000 0.000000 3 H 5.244460 0.964761 0.000000 4 H 5.219675 0.964818 1.512717 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.3194238 1.0560040 1.0534660 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.8582093147 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 off. Nuclear repulsion after empirical dispersion term = 41.8575278208 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004283 -0.000000 -0.000798 Rot= 1.000000 -0.000000 -0.000070 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70030579 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022381 -0.000000000 0.001455638 2 8 0.000065177 -0.000000000 -0.001475701 3 1 -0.000060092 0.000000000 0.000017202 4 1 0.000017296 0.000000000 0.000002862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475701 RMS 0.000598995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128872 RMS 0.000485349 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 224 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-06 DEPred=-4.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2777D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04787 R2 -0.00519 0.02306 R3 0.11244 -0.03138 0.67539 R4 -0.02423 0.01273 0.05958 0.59903 A1 -0.00862 -0.00093 0.09446 0.00562 0.15634 A2 -0.02477 0.02353 -0.13109 -0.00048 -0.02584 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05035 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01218 0.13958 0.57630 0.73069 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44767765D-08 EMin= 6.14137911D-03 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00054072 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.91506 -0.00113 -0.00000 0.00000 0.00000 10.91506 R2 9.91059 -0.00032 0.00002 -0.00100 -0.00098 9.90961 R3 1.82313 -0.00026 -0.00000 -0.00000 -0.00001 1.82313 R4 1.82324 -0.00001 -0.00000 -0.00000 -0.00000 1.82324 A1 1.80204 -0.00002 0.00000 0.00000 0.00000 1.80205 A2 2.07933 -0.00045 -0.00001 0.00068 0.00067 2.08000 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-7.321380D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.776 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2445 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2495 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.1368 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833371 RMS(Int)= 0.00407000 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00406996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406996 Iteration 1 RMS(Cart)= 0.00187946 RMS(Int)= 0.00091857 Iteration 2 RMS(Cart)= 0.00042418 RMS(Int)= 0.00099563 Iteration 3 RMS(Cart)= 0.00009577 RMS(Int)= 0.00103218 Iteration 4 RMS(Cart)= 0.00002162 RMS(Int)= 0.00104125 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.00104334 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.00104382 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119115 -0.000000 -1.964211 2 8 0 -0.215697 -0.000000 3.822983 3 1 0 0.555433 0.000000 3.239653 4 1 0 -0.958628 0.000000 3.207413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.788000 0.000000 3 H 5.247401 0.966910 0.000000 4 H 5.239321 0.964818 1.514404 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2969822 1.0516112 1.0490883 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.7796022211 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 off. Nuclear repulsion after empirical dispersion term = 41.7789221890 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004287 -0.000000 -0.011242 Rot= 1.000000 -0.000000 0.000068 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70026856 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022473 0.000000000 0.001446712 2 8 0.001729074 0.000000000 -0.002663820 3 1 -0.001776877 -0.000000000 0.001245556 4 1 0.000070277 -0.000000000 -0.000028448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663820 RMS 0.001186506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186407 RMS 0.000985738 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 225 out of 501 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 R4 A1 R1 0.04787 R2 -0.00519 0.02306 R3 0.11244 -0.03138 0.67539 R4 -0.02423 0.01273 0.05958 0.59903 A1 -0.00862 -0.00093 0.09446 0.00562 0.15634 A2 -0.02477 0.02353 -0.13109 -0.00048 -0.02584 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05035 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00612 0.01218 0.13957 0.57626 0.72982 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.63963672D-06 EMin= 6.11992054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844105 RMS(Int)= 0.00004224 Iteration 2 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.93773 -0.00142 0.00000 0.00000 -0.00000 10.93773 R2 9.91615 -0.00003 0.00000 0.01674 0.01674 9.93289 R3 1.82719 -0.00219 0.00000 -0.00409 -0.00408 1.82311 R4 1.82324 -0.00004 0.00000 -0.00002 -0.00002 1.82322 A1 1.80205 -0.00012 0.00000 0.00018 0.00018 1.80223 A2 2.08951 -0.00003 0.00000 -0.00976 -0.00975 2.07976 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.015117 0.001800 NO RMS Displacement 0.008437 0.001200 NO Predicted change in Energy=-4.313368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121584 0.000000 -1.964648 2 8 0 -0.217951 0.000000 3.822550 3 1 0 0.556797 -0.000000 3.247653 4 1 0 -0.955270 -0.000000 3.200284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.788000 0.000000 3 H 5.256261 0.964749 0.000000 4 H 5.231783 0.964808 1.512809 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.2649426 1.0515819 1.0490647 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.7889633761 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 off. Nuclear repulsion after empirical dispersion term = 41.7882833948 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004006 0.000000 -0.000787 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70027289 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022225 -0.000000000 0.001446009 2 8 0.000062036 -0.000000000 -0.001463933 3 1 -0.000056981 0.000000000 0.000015072 4 1 0.000017170 0.000000000 0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463933 RMS 0.000594570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120915 RMS 0.000481877 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 225 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-06 DEPred=-4.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9406D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00507 0.02350 R3 0.10817 -0.03115 0.65156 R4 -0.02478 0.01319 0.05610 0.59893 A1 -0.00932 -0.00049 0.09013 0.00538 0.15592 A2 -0.02390 0.02354 -0.12627 0.00028 -0.02491 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04938 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.01218 0.14000 0.57477 0.70721 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45142483D-08 EMin= 6.33534872D-03 Quartic linear search produced a step of 0.00098. Iteration 1 RMS(Cart)= 0.00054462 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.93773 -0.00112 -0.00000 0.00000 0.00000 10.93773 R2 9.93289 -0.00032 0.00002 -0.00100 -0.00099 9.93191 R3 1.82311 -0.00025 -0.00000 -0.00000 -0.00000 1.82311 R4 1.82322 -0.00001 -0.00000 -0.00000 -0.00000 1.82322 A1 1.80223 -0.00002 0.00000 0.00000 0.00000 1.80223 A2 2.07976 -0.00045 -0.00001 0.00069 0.00068 2.08044 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-7.329160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.788 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2563 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.26 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.1617 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833461 RMS(Int)= 0.00407007 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00407003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407003 Iteration 1 RMS(Cart)= 0.00187975 RMS(Int)= 0.00091863 Iteration 2 RMS(Cart)= 0.00042426 RMS(Int)= 0.00099570 Iteration 3 RMS(Cart)= 0.00009579 RMS(Int)= 0.00103225 Iteration 4 RMS(Cart)= 0.00002163 RMS(Int)= 0.00104133 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.00104341 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.00104389 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118925 0.000000 -1.973247 2 8 0 -0.215682 -0.000000 3.825946 3 1 0 0.555380 -0.000000 3.242545 4 1 0 -0.958780 0.000000 3.210594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.800000 0.000000 3 H 5.259199 0.966898 0.000000 4 H 5.251434 0.964807 1.514497 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2431907 1.0472165 1.0447144 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.7106410086 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 off. Nuclear repulsion after empirical dispersion term = 41.7099624658 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004283 -0.000000 -0.011243 Rot= 1.000000 -0.000000 0.000068 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70023589 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022326 0.000000000 0.001437197 2 8 0.001726958 0.000000000 -0.002652758 3 1 -0.001774676 -0.000000000 0.001244285 4 1 0.000070044 -0.000000000 -0.000028725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652758 RMS 0.001182828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182718 RMS 0.000982994 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 226 out of 501 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 R4 A1 R1 0.04712 R2 -0.00507 0.02350 R3 0.10817 -0.03115 0.65156 R4 -0.02478 0.01319 0.05610 0.59893 A1 -0.00932 -0.00049 0.09013 0.00538 0.15592 A2 -0.02390 0.02354 -0.12627 0.00028 -0.02491 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04938 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00631 0.01218 0.13999 0.57471 0.70639 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.64663838D-06 EMin= 6.31310125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00795907 RMS(Int)= 0.00003739 Iteration 2 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.96041 -0.00141 0.00000 0.00000 -0.00000 10.96041 R2 9.93845 -0.00003 0.00000 0.01585 0.01585 9.95430 R3 1.82717 -0.00218 0.00000 -0.00409 -0.00408 1.82309 R4 1.82322 -0.00004 0.00000 -0.00002 -0.00002 1.82320 A1 1.80223 -0.00012 0.00000 0.00017 0.00017 1.80240 A2 2.08995 -0.00002 0.00000 -0.00915 -0.00914 2.08081 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.014305 0.001800 NO RMS Displacement 0.007956 0.001200 NO Predicted change in Energy=-4.318184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.121244 -0.000000 -1.973677 2 8 0 -0.217762 -0.000000 3.825520 3 1 0 0.556594 0.000000 3.250115 4 1 0 -0.955594 0.000000 3.203881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.800000 0.000000 3 H 5.267587 0.964737 0.000000 4 H 5.244354 0.964795 1.512894 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.2111743 1.0471877 1.0446912 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.7200281326 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 off. Nuclear repulsion after empirical dispersion term = 41.7193496401 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003745 -0.000000 -0.000775 Rot= 1.000000 -0.000000 -0.000066 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70024022 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022149 0.000000000 0.001436504 2 8 0.000057532 0.000000000 -0.001451709 3 1 -0.000051685 -0.000000000 0.000012482 4 1 0.000016302 -0.000000000 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451709 RMS 0.000590050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112971 RMS 0.000478393 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 226 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-06 DEPred=-4.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6246D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04645 R2 -0.00499 0.02397 R3 0.10433 -0.03117 0.62989 R4 -0.02529 0.01363 0.05279 0.59884 A1 -0.00998 -0.00007 0.08604 0.00515 0.15551 A2 -0.02313 0.02361 -0.12199 0.00099 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04855 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.01218 0.14042 0.57280 0.68644 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33883026D-08 EMin= 6.52153836D-03 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00052672 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.96041 -0.00111 -0.00000 0.00000 0.00000 10.96041 R2 9.95430 -0.00032 0.00001 -0.00096 -0.00095 9.95334 R3 1.82309 -0.00024 -0.00000 -0.00000 -0.00000 1.82309 R4 1.82320 -0.00001 -0.00000 -0.00000 -0.00000 1.82320 A1 1.80240 -0.00002 0.00000 0.00000 0.00000 1.80241 A2 2.08081 -0.00045 -0.00001 0.00066 0.00065 2.08147 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-6.742209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.8 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2676 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.27 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.2217 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833497 RMS(Int)= 0.00407068 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00407065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407065 Iteration 1 RMS(Cart)= 0.00188042 RMS(Int)= 0.00091906 Iteration 2 RMS(Cart)= 0.00042455 RMS(Int)= 0.00099618 Iteration 3 RMS(Cart)= 0.00009589 RMS(Int)= 0.00103277 Iteration 4 RMS(Cart)= 0.00002166 RMS(Int)= 0.00104186 Iteration 5 RMS(Cart)= 0.00000489 RMS(Int)= 0.00104395 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104442 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118595 0.000000 -1.982278 2 8 0 -0.215499 -0.000000 3.828914 3 1 0 0.555179 -0.000000 3.245021 4 1 0 -0.959092 0.000000 3.214180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.812000 0.000000 3 H 5.270543 0.966890 0.000000 4 H 5.263991 0.964795 1.514585 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1917928 1.0428495 1.0403679 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.6419764659 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 off. Nuclear repulsion after empirical dispersion term = 41.6412993886 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004267 0.000000 -0.011246 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70020343 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022251 0.000000000 0.001427796 2 8 0.001724801 0.000000000 -0.002643474 3 1 -0.001771630 -0.000000000 0.001244868 4 1 0.000069079 -0.000000000 -0.000029190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643474 RMS 0.001179547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179203 RMS 0.000980416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 227 out of 501 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 R4 A1 R1 0.04645 R2 -0.00499 0.02397 R3 0.10433 -0.03117 0.62989 R4 -0.02529 0.01363 0.05279 0.59884 A1 -0.00998 -0.00007 0.08604 0.00515 0.15551 A2 -0.02313 0.02361 -0.12199 0.00099 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04855 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00650 0.01218 0.14041 0.57271 0.68569 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.66899834D-06 EMin= 6.49856975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00752700 RMS(Int)= 0.00003329 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.98309 -0.00140 0.00000 0.00000 -0.00000 10.98309 R2 9.95988 -0.00003 0.00000 0.01504 0.01505 9.97493 R3 1.82716 -0.00218 0.00000 -0.00409 -0.00409 1.82307 R4 1.82320 -0.00003 0.00000 -0.00003 -0.00003 1.82317 A1 1.80241 -0.00012 0.00000 0.00016 0.00016 1.80257 A2 2.09098 -0.00002 0.00000 -0.00860 -0.00859 2.08238 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.013575 0.001800 NO RMS Displacement 0.007524 0.001200 NO Predicted change in Energy=-4.330426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.120781 0.000000 -1.982702 2 8 0 -0.217423 0.000000 3.828495 3 1 0 0.556261 -0.000000 3.252205 4 1 0 -0.956063 -0.000000 3.207840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.812000 0.000000 3 H 5.278507 0.964726 0.000000 4 H 5.257320 0.964781 1.512974 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.1582929 1.0428212 1.0403452 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.6513964809 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 off. Nuclear repulsion after empirical dispersion term = 41.6507194535 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003511 0.000000 -0.000763 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70020777 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022140 -0.000000000 0.001427107 2 8 0.000052273 -0.000000000 -0.001439380 3 1 -0.000044932 0.000000000 0.000009789 4 1 0.000014800 0.000000000 0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439380 RMS 0.000585520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105111 RMS 0.000474946 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 227 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-06 DEPred=-4.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 5.0454D-01 5.3418D-02 Trust test= 1.00D+00 RLast= 1.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04589 R2 -0.00497 0.02445 R3 0.10105 -0.03139 0.61105 R4 -0.02575 0.01403 0.04979 0.59876 A1 -0.01056 0.00029 0.08237 0.00493 0.15515 A2 -0.02249 0.02373 -0.11836 0.00164 -0.02327 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04786 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.01218 0.14082 0.57038 0.66912 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.13713905D-08 EMin= 6.69134845D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00048937 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.98309 -0.00111 -0.00000 0.00000 0.00000 10.98309 R2 9.97493 -0.00032 0.00001 -0.00089 -0.00088 9.97405 R3 1.82307 -0.00024 -0.00000 -0.00000 -0.00000 1.82307 R4 1.82317 -0.00001 -0.00000 -0.00000 -0.00000 1.82317 A1 1.80257 -0.00001 0.00000 0.00000 0.00000 1.80257 A2 2.08238 -0.00045 -0.00000 0.00061 0.00061 2.08299 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.707139D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.812 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2785 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2796 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.3119 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833487 RMS(Int)= 0.00407177 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00407174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407174 Iteration 1 RMS(Cart)= 0.00188142 RMS(Int)= 0.00091980 Iteration 2 RMS(Cart)= 0.00042500 RMS(Int)= 0.00099702 Iteration 3 RMS(Cart)= 0.00009604 RMS(Int)= 0.00103367 Iteration 4 RMS(Cart)= 0.00002170 RMS(Int)= 0.00104278 Iteration 5 RMS(Cart)= 0.00000491 RMS(Int)= 0.00104488 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104535 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118148 0.000000 -1.991304 2 8 0 -0.215173 0.000000 3.831887 3 1 0 0.554853 -0.000000 3.247143 4 1 0 -0.959539 -0.000000 3.218111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.824000 0.000000 3 H 5.281502 0.966884 0.000000 4 H 5.276926 0.964781 1.514670 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.1427084 1.0385099 1.0360486 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.5736035392 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 off. Nuclear repulsion after empirical dispersion term = 41.5729279039 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004241 0.000000 -0.011250 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70017118 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022236 -0.000000000 0.001418491 2 8 0.001722958 -0.000000000 -0.002635962 3 1 -0.001768215 0.000000000 0.001247292 4 1 0.000067493 0.000000000 -0.000029821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635962 RMS 0.001176763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176235 RMS 0.000978122 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 228 out of 501 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 R4 A1 R1 0.04589 R2 -0.00497 0.02445 R3 0.10105 -0.03139 0.61105 R4 -0.02575 0.01403 0.04979 0.59876 A1 -0.01056 0.00029 0.08237 0.00493 0.15515 A2 -0.02249 0.02373 -0.11836 0.00164 -0.02327 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04786 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00667 0.01218 0.14081 0.57026 0.66844 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.70481798D-06 EMin= 6.66776633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00715943 RMS(Int)= 0.00003000 Iteration 2 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.00576 -0.00139 0.00000 0.00000 -0.00000 11.00576 R2 9.98059 -0.00002 0.00000 0.01436 0.01436 9.99496 R3 1.82715 -0.00218 0.00000 -0.00410 -0.00410 1.82305 R4 1.82317 -0.00003 0.00000 -0.00003 -0.00003 1.82314 A1 1.80257 -0.00012 0.00000 0.00016 0.00016 1.80273 A2 2.09250 -0.00002 0.00000 -0.00813 -0.00813 2.08438 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.012954 0.001800 NO RMS Displacement 0.007158 0.001200 NO Predicted change in Energy=-4.349760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.120220 0.000000 -1.991722 2 8 0 -0.216963 0.000000 3.831474 3 1 0 0.555823 -0.000000 3.253998 4 1 0 -0.956647 -0.000000 3.212088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.824000 0.000000 3 H 5.289103 0.964715 0.000000 4 H 5.270602 0.964765 1.513050 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.1066665 1.0384823 1.0360265 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.5830628763 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 off. Nuclear repulsion after empirical dispersion term = 41.5823872906 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003311 0.000000 -0.000751 Rot= 1.000000 0.000000 -0.000063 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70017554 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022184 -0.000000000 0.001417801 2 8 0.000046739 -0.000000000 -0.001427201 3 1 -0.000037349 0.000000000 0.000007241 4 1 0.000012794 0.000000000 0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427201 RMS 0.000581045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097378 RMS 0.000471570 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 228 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.36D-06 DEPred=-4.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D-01 5.1017D-02 Trust test= 1.00D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04544 R2 -0.00498 0.02489 R3 0.09839 -0.03176 0.59542 R4 -0.02615 0.01437 0.04721 0.59869 A1 -0.01106 0.00060 0.07923 0.00475 0.15484 A2 -0.02198 0.02389 -0.11544 0.00220 -0.02261 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04733 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.01218 0.14117 0.56761 0.65554 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.83812933D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00043332 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.00576 -0.00110 -0.00000 0.00000 0.00000 11.00576 R2 9.99496 -0.00032 0.00000 -0.00078 -0.00078 9.99417 R3 1.82305 -0.00023 -0.00000 -0.00000 -0.00000 1.82305 R4 1.82314 -0.00001 -0.00000 -0.00000 -0.00000 1.82314 A1 1.80273 -0.00001 0.00000 0.00000 0.00000 1.80274 A2 2.08438 -0.00045 -0.00000 0.00054 0.00054 2.08491 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.950803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.824 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2891 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2889 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.426 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833456 RMS(Int)= 0.00407332 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00407328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407328 Iteration 1 RMS(Cart)= 0.00188258 RMS(Int)= 0.00092076 Iteration 2 RMS(Cart)= 0.00042557 RMS(Int)= 0.00099810 Iteration 3 RMS(Cart)= 0.00009624 RMS(Int)= 0.00103483 Iteration 4 RMS(Cart)= 0.00002177 RMS(Int)= 0.00104397 Iteration 5 RMS(Cart)= 0.00000492 RMS(Int)= 0.00104607 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00104655 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.117607 0.000000 -2.000328 2 8 0 -0.214733 0.000000 3.834863 3 1 0 0.554425 -0.000000 3.248986 4 1 0 -0.960092 -0.000000 3.222317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.836000 0.000000 3 H 5.292157 0.966880 0.000000 4 H 5.290161 0.964766 1.514752 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.0961609 1.0341974 1.0317562 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.5055185210 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 off. Nuclear repulsion after empirical dispersion term = 41.5048443047 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004206 0.000000 -0.011256 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70013914 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022268 -0.000000000 0.001409264 2 8 0.001721612 -0.000000000 -0.002630030 3 1 -0.001764693 0.000000000 0.001251358 4 1 0.000065349 0.000000000 -0.000030593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630030 RMS 0.001174478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173934 RMS 0.000976134 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 229 out of 501 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 R4 A1 R1 0.04544 R2 -0.00498 0.02489 R3 0.09839 -0.03176 0.59542 R4 -0.02615 0.01437 0.04721 0.59869 A1 -0.01106 0.00060 0.07923 0.00475 0.15484 A2 -0.02198 0.02389 -0.11544 0.00220 -0.02261 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04733 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00681 0.01218 0.14117 0.56746 0.65492 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.75094863D-06 EMin= 6.81408036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686559 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.02844 -0.00139 0.00000 0.00000 -0.00000 11.02844 R2 10.00073 -0.00002 0.00000 0.01381 0.01382 10.01454 R3 1.82714 -0.00217 0.00000 -0.00411 -0.00411 1.82303 R4 1.82314 -0.00003 0.00000 -0.00003 -0.00003 1.82311 A1 1.80274 -0.00012 0.00000 0.00015 0.00015 1.80289 A2 2.09442 -0.00002 0.00000 -0.00775 -0.00775 2.08667 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.012457 0.001800 NO RMS Displacement 0.006864 0.001200 NO Predicted change in Energy=-4.373315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.119587 0.000000 -2.000741 2 8 0 -0.216416 0.000000 3.834456 3 1 0 0.555308 -0.000000 3.255578 4 1 0 -0.957312 -0.000000 3.216546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.836000 0.000000 3 H 5.299468 0.964706 0.000000 4 H 5.284114 0.964749 1.513124 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0565439 1.0341702 1.0317345 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.5150174762 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 off. Nuclear repulsion after empirical dispersion term = 41.5143433094 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003150 -0.000000 -0.000741 Rot= 1.000000 -0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70014352 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022265 -0.000000000 0.001408569 2 8 0.000041355 -0.000000000 -0.001415393 3 1 -0.000029558 0.000000000 0.000005047 4 1 0.000010468 0.000000000 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415393 RMS 0.000576673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089809 RMS 0.000468290 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 229 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.38D-06 DEPred=-4.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D-01 4.9103D-02 Trust test= 1.00D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04511 R2 -0.00503 0.02529 R3 0.09636 -0.03219 0.58312 R4 -0.02648 0.01465 0.04511 0.59864 A1 -0.01145 0.00084 0.07670 0.00461 0.15459 A2 -0.02161 0.02405 -0.11323 0.00266 -0.02208 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04695 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.01218 0.14147 0.56476 0.64555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.95701617D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.00036686 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.02844 -0.00109 0.00000 0.00000 0.00000 11.02844 R2 10.01454 -0.00032 -0.00000 -0.00066 -0.00066 10.01388 R3 1.82303 -0.00022 0.00000 -0.00000 0.00000 1.82303 R4 1.82311 -0.00001 0.00000 -0.00000 -0.00000 1.82311 A1 1.80289 -0.00001 -0.00000 0.00001 0.00001 1.80289 A2 2.08667 -0.00045 0.00000 0.00045 0.00045 2.08712 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-2.701702D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.836 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2995 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2978 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.5574 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833378 RMS(Int)= 0.00407504 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00407501 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407501 Iteration 1 RMS(Cart)= 0.00188404 RMS(Int)= 0.00092196 Iteration 2 RMS(Cart)= 0.00042627 RMS(Int)= 0.00099944 Iteration 3 RMS(Cart)= 0.00009648 RMS(Int)= 0.00103627 Iteration 4 RMS(Cart)= 0.00002184 RMS(Int)= 0.00104544 Iteration 5 RMS(Cart)= 0.00000494 RMS(Int)= 0.00104756 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104804 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116998 0.000000 -2.009351 2 8 0 -0.214211 0.000000 3.837841 3 1 0 0.553922 -0.000000 3.250623 4 1 0 -0.960721 -0.000000 3.226724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.848000 0.000000 3 H 5.302590 0.966879 0.000000 4 H 5.303616 0.964749 1.514832 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0518695 1.0299117 1.0274904 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.4377159036 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 off. Nuclear repulsion after empirical dispersion term = 41.4370430835 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004165 0.000000 -0.011263 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70010729 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022333 -0.000000000 0.001400098 2 8 0.001720951 -0.000000000 -0.002625539 3 1 -0.001761517 0.000000000 0.001256887 4 1 0.000062899 0.000000000 -0.000031445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625539 RMS 0.001172730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172576 RMS 0.000974536 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 230 out of 501 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 R4 A1 R1 0.04511 R2 -0.00503 0.02529 R3 0.09636 -0.03219 0.58312 R4 -0.02648 0.01465 0.04511 0.59864 A1 -0.01145 0.00084 0.07670 0.00461 0.15459 A2 -0.02161 0.02405 -0.11323 0.00266 -0.02208 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04695 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00693 0.01218 0.14146 0.56457 0.64500 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.80697145D-06 EMin= 6.93265053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00665447 RMS(Int)= 0.00002575 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.05112 -0.00138 0.00000 0.00000 -0.00000 11.05112 R2 10.02044 -0.00002 0.00000 0.01342 0.01342 10.03386 R3 1.82714 -0.00217 0.00000 -0.00412 -0.00412 1.82301 R4 1.82311 -0.00003 0.00000 -0.00003 -0.00003 1.82308 A1 1.80289 -0.00012 0.00000 0.00015 0.00015 1.80304 A2 2.09663 -0.00001 0.00000 -0.00748 -0.00748 2.08915 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.012100 0.001800 NO RMS Displacement 0.006653 0.001200 NO Predicted change in Energy=-4.401655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118910 -0.000000 -2.009759 2 8 0 -0.215816 -0.000000 3.837438 3 1 0 0.554744 0.000000 3.257026 4 1 0 -0.958025 0.000000 3.221132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.848000 0.000000 3 H 5.309692 0.964698 0.000000 4 H 5.297767 0.964732 1.513195 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0084395 1.0298850 1.0274692 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.4472574048 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 off. Nuclear repulsion after empirical dispersion term = 41.4465846342 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003032 -0.000000 -0.000733 Rot= 1.000000 -0.000000 -0.000061 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70011170 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022367 0.000000000 0.001399398 2 8 0.000036382 0.000000000 -0.001404031 3 1 -0.000021873 -0.000000000 0.000003286 4 1 0.000007859 -0.000000000 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404031 RMS 0.000572421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082396 RMS 0.000465103 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 230 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-06 DEPred=-4.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7730D-02 Trust test= 1.00D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04489 R2 -0.00509 0.02563 R3 0.09497 -0.03263 0.57411 R4 -0.02672 0.01486 0.04355 0.59860 A1 -0.01174 0.00102 0.07482 0.00450 0.15440 A2 -0.02137 0.02422 -0.11170 0.00299 -0.02170 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04672 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.01218 0.14170 0.56218 0.63876 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.04559030D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00029205 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.05112 -0.00108 0.00000 0.00000 0.00000 11.05112 R2 10.03386 -0.00031 -0.00001 -0.00052 -0.00052 10.03334 R3 1.82301 -0.00021 0.00000 -0.00000 0.00000 1.82302 R4 1.82308 -0.00001 0.00000 -0.00000 -0.00000 1.82308 A1 1.80304 -0.00001 -0.00000 0.00001 0.00001 1.80305 A2 2.08915 -0.00045 0.00000 0.00036 0.00036 2.08951 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.554179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.848 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3097 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3066 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6994 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833283 RMS(Int)= 0.00407694 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00407691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407691 Iteration 1 RMS(Cart)= 0.00188561 RMS(Int)= 0.00092326 Iteration 2 RMS(Cart)= 0.00042702 RMS(Int)= 0.00100090 Iteration 3 RMS(Cart)= 0.00009674 RMS(Int)= 0.00103785 Iteration 4 RMS(Cart)= 0.00002192 RMS(Int)= 0.00104706 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104919 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104967 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116347 0.000000 -2.018373 2 8 0 -0.213639 0.000000 3.840820 3 1 0 0.553373 -0.000000 3.252138 4 1 0 -0.961394 0.000000 3.231253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.860000 0.000000 3 H 5.312891 0.966878 0.000000 4 H 5.317205 0.964733 1.514911 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0099028 1.0256526 1.0232510 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.3701937124 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 off. Nuclear repulsion after empirical dispersion term = 41.3695222664 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004119 0.000000 -0.011271 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70007565 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022416 -0.000000000 0.001390973 2 8 0.001720851 -0.000000000 -0.002622051 3 1 -0.001758670 0.000000000 0.001263418 4 1 0.000060235 0.000000000 -0.000032340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622051 RMS 0.001171381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171941 RMS 0.000973230 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 231 out of 501 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 R4 A1 R1 0.04489 R2 -0.00509 0.02563 R3 0.09497 -0.03263 0.57411 R4 -0.02672 0.01486 0.04355 0.59860 A1 -0.01174 0.00102 0.07482 0.00450 0.15440 A2 -0.02137 0.02422 -0.11170 0.00299 -0.02170 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04672 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00702 0.01218 0.14169 0.56196 0.63826 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.86898898D-06 EMin= 7.02107120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00652686 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.07379 -0.00138 0.00000 0.00000 -0.00000 11.07379 R2 10.03991 -0.00001 0.00000 0.01318 0.01318 10.05309 R3 1.82714 -0.00217 0.00000 -0.00414 -0.00414 1.82300 R4 1.82308 -0.00003 0.00000 -0.00003 -0.00003 1.82305 A1 1.80305 -0.00012 0.00000 0.00014 0.00014 1.80319 A2 2.09901 -0.00001 0.00000 -0.00732 -0.00732 2.09169 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.011885 0.001800 NO RMS Displacement 0.006526 0.001200 NO Predicted change in Energy=-4.432853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.118218 -0.000000 -2.018777 2 8 0 -0.215197 -0.000000 3.840420 3 1 0 0.554160 0.000000 3.258427 4 1 0 -0.958753 0.000000 3.225768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.860000 0.000000 3 H 5.319866 0.964690 0.000000 4 H 5.311474 0.964714 1.513266 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.9621707 1.0256263 1.0232301 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.3797776873 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 off. Nuclear repulsion after empirical dispersion term = 41.3791062908 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002959 -0.000000 -0.000726 Rot= 1.000000 -0.000000 -0.000060 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70008009 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022476 0.000000000 0.001390268 2 8 0.000031858 0.000000000 -0.001393080 3 1 -0.000014587 -0.000000000 0.000001896 4 1 0.000005205 -0.000000000 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393080 RMS 0.000568278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075116 RMS 0.000461996 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 231 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-06 DEPred=-4.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D-01 4.6902D-02 Trust test= 1.00D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04479 R2 -0.00517 0.02588 R3 0.09416 -0.03301 0.56822 R4 -0.02687 0.01500 0.04252 0.59857 A1 -0.01193 0.00113 0.07359 0.00443 0.15428 A2 -0.02125 0.02436 -0.11079 0.00322 -0.02145 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04660 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00710 0.01218 0.14185 0.56024 0.63461 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.10312762D-03 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.00021248 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.07379 -0.00108 0.00000 0.00000 0.00000 11.07380 R2 10.05309 -0.00031 -0.00001 -0.00037 -0.00038 10.05271 R3 1.82300 -0.00021 0.00000 -0.00000 0.00000 1.82300 R4 1.82305 -0.00000 0.00000 0.00000 0.00000 1.82305 A1 1.80319 -0.00000 -0.00000 0.00001 0.00001 1.80320 A2 2.09169 -0.00044 0.00000 0.00026 0.00026 2.09195 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-6.387273D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.86 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3199 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3153 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8453 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833180 RMS(Int)= 0.00407891 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00407887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407887 Iteration 1 RMS(Cart)= 0.00188720 RMS(Int)= 0.00092461 Iteration 2 RMS(Cart)= 0.00042780 RMS(Int)= 0.00100241 Iteration 3 RMS(Cart)= 0.00009701 RMS(Int)= 0.00103948 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104873 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00105086 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105135 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115682 -0.000000 -2.027395 2 8 0 -0.213049 -0.000000 3.843798 3 1 0 0.552805 0.000000 3.253609 4 1 0 -0.962080 0.000000 3.235826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.872000 0.000000 3 H 5.323146 0.966879 0.000000 4 H 5.330843 0.964716 1.514989 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.9700293 1.0214197 1.0190377 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.3029500938 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 off. Nuclear repulsion after empirical dispersion term = 41.3022800001 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004071 -0.000000 -0.011278 Rot= 1.000000 -0.000000 0.000064 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70004420 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022504 0.000000000 0.001381873 2 8 0.001721195 0.000000000 -0.002619138 3 1 -0.001756154 -0.000000000 0.001270504 4 1 0.000057463 -0.000000000 -0.000033239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619138 RMS 0.001170297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171831 RMS 0.000972130 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 232 out of 501 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 R4 A1 R1 0.04479 R2 -0.00517 0.02588 R3 0.09416 -0.03301 0.56822 R4 -0.02687 0.01500 0.04252 0.59857 A1 -0.01193 0.00113 0.07359 0.00443 0.15428 A2 -0.02125 0.02436 -0.11079 0.00322 -0.02145 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04660 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00708 0.01218 0.14184 0.55999 0.63415 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93407220D-06 EMin= 7.07861295D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00648090 RMS(Int)= 0.00002436 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.09647 -0.00137 0.00000 0.00000 -0.00000 11.09647 R2 10.05929 -0.00001 0.00000 0.01309 0.01309 10.07238 R3 1.82714 -0.00217 0.00000 -0.00415 -0.00415 1.82299 R4 1.82305 -0.00002 0.00000 -0.00003 -0.00003 1.82301 A1 1.80320 -0.00011 0.00000 0.00014 0.00014 1.80334 A2 2.10146 -0.00001 0.00000 -0.00726 -0.00726 2.09420 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.011808 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-4.465460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.117535 -0.000000 -2.027797 2 8 0 -0.214589 -0.000000 3.843401 3 1 0 0.553584 0.000000 3.259858 4 1 0 -0.959466 0.000000 3.230376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.872000 0.000000 3 H 5.330074 0.964683 0.000000 4 H 5.325151 0.964697 1.513337 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.9175879 1.0213938 1.0190171 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.3125751204 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 off. Nuclear repulsion after empirical dispersion term = 41.3119050763 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002928 -0.000000 -0.000721 Rot= 1.000000 -0.000000 -0.000060 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70004867 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022577 0.000000000 0.001381163 2 8 0.000027826 0.000000000 -0.001382482 3 1 -0.000007852 -0.000000000 0.000000817 4 1 0.000002603 -0.000000000 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382482 RMS 0.000564227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067929 RMS 0.000458948 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 232 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6605D-02 Trust test= 1.00D+00 RLast= 1.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04477 R2 -0.00524 0.02604 R3 0.09389 -0.03331 0.56523 R4 -0.02695 0.01507 0.04202 0.59856 A1 -0.01201 0.00118 0.07299 0.00440 0.15422 A2 -0.02125 0.02448 -0.11046 0.00332 -0.02133 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04660 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00713 0.01218 0.14192 0.55917 0.63262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.13050837D-03 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00013280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.09647 -0.00107 0.00000 0.00000 0.00000 11.09647 R2 10.07238 -0.00031 -0.00001 -0.00023 -0.00023 10.07215 R3 1.82299 -0.00020 0.00000 -0.00000 0.00000 1.82299 R4 1.82301 -0.00000 0.00000 0.00000 0.00000 1.82301 A1 1.80334 -0.00000 -0.00000 0.00001 0.00001 1.80335 A2 2.09420 -0.00044 0.00000 0.00016 0.00016 2.09436 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.077906D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.872 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3301 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3239 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.9887 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833081 RMS(Int)= 0.00408085 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00408081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408081 Iteration 1 RMS(Cart)= 0.00188877 RMS(Int)= 0.00092593 Iteration 2 RMS(Cart)= 0.00042856 RMS(Int)= 0.00100390 Iteration 3 RMS(Cart)= 0.00009728 RMS(Int)= 0.00104108 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00105036 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105251 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105300 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115027 -0.000000 -2.036419 2 8 0 -0.212472 -0.000000 3.846774 3 1 0 0.552244 0.000000 3.255110 4 1 0 -0.962752 0.000000 3.240372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.884000 0.000000 3 H 5.333435 0.966880 0.000000 4 H 5.344451 0.964699 1.515068 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.9316921 1.0172129 1.0148502 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.2359835847 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 off. Nuclear repulsion after empirical dispersion term = 41.2353148218 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.004024 -0.000000 -0.011285 Rot= 1.000000 -0.000000 0.000063 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70001295 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022584 0.000000000 0.001372783 2 8 0.001721789 0.000000000 -0.002616345 3 1 -0.001753931 -0.000000000 0.001277667 4 1 0.000054726 -0.000000000 -0.000034105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616345 RMS 0.001169321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171994 RMS 0.000971128 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 233 out of 501 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 R4 A1 R1 0.04477 R2 -0.00524 0.02604 R3 0.09389 -0.03331 0.56523 R4 -0.02695 0.01507 0.04202 0.59856 A1 -0.01201 0.00118 0.07299 0.00440 0.15422 A2 -0.02125 0.02448 -0.11046 0.00332 -0.02133 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04660 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00711 0.01218 0.14192 0.55891 0.63219 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99924331D-06 EMin= 7.10613677D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00651118 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.11915 -0.00137 0.00000 0.00000 -0.00000 11.11915 R2 10.07873 -0.00001 0.00000 0.01314 0.01314 10.09188 R3 1.82714 -0.00217 0.00000 -0.00417 -0.00417 1.82297 R4 1.82302 -0.00002 0.00000 -0.00003 -0.00003 1.82298 A1 1.80335 -0.00011 0.00000 0.00014 0.00014 1.80349 A2 2.10386 -0.00000 0.00000 -0.00730 -0.00729 2.09656 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.011861 0.001800 NO RMS Displacement 0.006510 0.001200 NO Predicted change in Energy=-4.498002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116884 -0.000000 -2.036818 2 8 0 -0.214022 -0.000000 3.846380 3 1 0 0.553039 0.000000 3.261387 4 1 0 -0.960139 0.000000 3.234890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.884000 0.000000 3 H 5.340391 0.964676 0.000000 4 H 5.338725 0.964681 1.513409 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.8742338 1.0171874 1.0148299 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.2456470998 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 off. Nuclear repulsion after empirical dispersion term = 41.2449783866 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002938 0.000000 -0.000718 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.70001746 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022658 0.000000000 0.001372068 2 8 0.000024256 0.000000000 -0.001372145 3 1 -0.000001761 -0.000000000 -0.000000050 4 1 0.000000163 -0.000000000 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372145 RMS 0.000560242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060795 RMS 0.000455934 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 233 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D-01 4.6800D-02 Trust test= 1.00D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04485 R2 -0.00532 0.02611 R3 0.09411 -0.03352 0.56489 R4 -0.02695 0.01507 0.04201 0.59856 A1 -0.01199 0.00117 0.07298 0.00440 0.15422 A2 -0.02133 0.02456 -0.11063 0.00332 -0.02135 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04670 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00713 0.01218 0.14192 0.55906 0.63245 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.12979948D-03 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.11915 -0.00106 0.00000 0.00000 0.00000 11.11915 R2 10.09188 -0.00031 -0.00001 -0.00009 -0.00010 10.09178 R3 1.82297 -0.00019 0.00000 -0.00000 0.00000 1.82298 R4 1.82298 -0.00000 0.00000 0.00000 0.00000 1.82298 A1 1.80349 0.00000 -0.00000 0.00001 0.00001 1.80350 A2 2.09656 -0.00044 0.00000 0.00006 0.00007 2.09663 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.011324D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.884 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3404 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3326 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.1242 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832993 RMS(Int)= 0.00408267 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00408264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408264 Iteration 1 RMS(Cart)= 0.00189025 RMS(Int)= 0.00092717 Iteration 2 RMS(Cart)= 0.00042928 RMS(Int)= 0.00100529 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00104258 Iteration 4 RMS(Cart)= 0.00002216 RMS(Int)= 0.00105190 Iteration 5 RMS(Cart)= 0.00000503 RMS(Int)= 0.00105406 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105455 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114402 -0.000000 -2.045444 2 8 0 -0.211933 -0.000000 3.849749 3 1 0 0.551714 0.000000 3.256706 4 1 0 -0.963386 0.000000 3.244826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.896000 0.000000 3 H 5.343829 0.966880 0.000000 4 H 5.357960 0.964683 1.515147 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.8941636 1.0130319 1.0106884 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.1692931980 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 off. Nuclear repulsion after empirical dispersion term = 41.1686257452 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003978 0.000000 -0.011292 Rot= 1.000000 0.000000 0.000063 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69998191 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022646 0.000000000 0.001363690 2 8 0.001722440 0.000000000 -0.002613242 3 1 -0.001751937 -0.000000000 0.001284461 4 1 0.000052144 -0.000000000 -0.000034909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613242 RMS 0.001168299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172176 RMS 0.000970122 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 234 out of 501 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 R4 A1 R1 0.04485 R2 -0.00532 0.02611 R3 0.09411 -0.03352 0.56489 R4 -0.02695 0.01507 0.04201 0.59856 A1 -0.01199 0.00117 0.07298 0.00440 0.15422 A2 -0.02133 0.02456 -0.11063 0.00332 -0.02135 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04670 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00711 0.01218 0.14191 0.55880 0.63201 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06159574D-06 EMin= 7.10568407D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00660909 RMS(Int)= 0.00002537 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.14183 -0.00136 0.00000 0.00000 -0.00000 11.14182 R2 10.09837 -0.00000 0.00000 0.01332 0.01332 10.11169 R3 1.82714 -0.00217 0.00000 -0.00418 -0.00418 1.82296 R4 1.82299 -0.00002 0.00000 -0.00003 -0.00003 1.82295 A1 1.80350 -0.00011 0.00000 0.00014 0.00014 1.80365 A2 2.10612 -0.00000 0.00000 -0.00742 -0.00742 2.09871 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.012028 0.001800 NO RMS Displacement 0.006608 0.001200 NO Predicted change in Energy=-4.529035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.116285 0.000000 -2.045842 2 8 0 -0.213519 0.000000 3.849356 3 1 0 0.552546 -0.000000 3.263071 4 1 0 -0.960749 -0.000000 3.239253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.896000 0.000000 3 H 5.350878 0.964669 0.000000 4 H 5.352135 0.964665 1.513483 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.8314691 1.0130068 1.0106684 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.1789915194 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 off. Nuclear repulsion after empirical dispersion term = 41.1783241162 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.002983 0.000000 -0.000715 Rot= 1.000000 0.000000 -0.000059 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69998645 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022710 -0.000000000 0.001362970 2 8 0.000021101 -0.000000000 -0.001361980 3 1 0.000003626 0.000000000 -0.000000799 4 1 -0.000002017 0.000000000 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362970 RMS 0.000556301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053677 RMS 0.000452932 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 234 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7430D-02 Trust test= 1.00D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04500 R2 -0.00539 0.02610 R3 0.09476 -0.03364 0.56691 R4 -0.02688 0.01501 0.04241 0.59857 A1 -0.01190 0.00110 0.07349 0.00442 0.15427 A2 -0.02150 0.02462 -0.11125 0.00323 -0.02147 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04687 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00710 0.01218 0.14185 0.55982 0.63386 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.10395805D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.14182 -0.00105 0.00000 0.00000 0.00000 11.14183 R2 10.11169 -0.00031 -0.00001 0.00004 0.00003 10.11172 R3 1.82296 -0.00019 0.00000 -0.00000 0.00000 1.82296 R4 1.82295 0.00000 0.00000 0.00000 0.00000 1.82296 A1 1.80365 0.00000 -0.00000 0.00001 0.00001 1.80366 A2 2.09871 -0.00044 0.00000 -0.00002 -0.00002 2.09869 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.805459D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.896 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3509 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3413 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2471 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832924 RMS(Int)= 0.00408430 Iteration 2 RMS(Cart)= 0.00001659 RMS(Int)= 0.00408427 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408427 Iteration 1 RMS(Cart)= 0.00189158 RMS(Int)= 0.00092828 Iteration 2 RMS(Cart)= 0.00042992 RMS(Int)= 0.00100653 Iteration 3 RMS(Cart)= 0.00009775 RMS(Int)= 0.00104392 Iteration 4 RMS(Cart)= 0.00002223 RMS(Int)= 0.00105327 Iteration 5 RMS(Cart)= 0.00000505 RMS(Int)= 0.00105544 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105593 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113827 0.000000 -2.054471 2 8 0 -0.211455 0.000000 3.852723 3 1 0 0.551236 -0.000000 3.258451 4 1 0 -0.963961 -0.000000 3.249135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.908000 0.000000 3 H 5.354385 0.966880 0.000000 4 H 5.371309 0.964668 1.515226 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8566127 1.0088765 1.0065520 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.1028781335 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 off. Nuclear repulsion after empirical dispersion term = 41.1022119702 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003937 0.000000 -0.011298 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69995107 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022683 -0.000000000 0.001354587 2 8 0.001722988 -0.000000000 -0.002609470 3 1 -0.001750119 0.000000000 0.001290513 4 1 0.000049813 0.000000000 -0.000035630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609470 RMS 0.001167102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172162 RMS 0.000969021 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 235 out of 501 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 R4 A1 R1 0.04500 R2 -0.00539 0.02610 R3 0.09476 -0.03364 0.56691 R4 -0.02688 0.01501 0.04241 0.59857 A1 -0.01190 0.00110 0.07349 0.00442 0.15427 A2 -0.02150 0.02462 -0.11125 0.00323 -0.02147 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04687 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00708 0.01218 0.14185 0.55957 0.63342 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.11845260D-06 EMin= 7.08018338D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676369 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.16450 -0.00136 0.00000 0.00000 -0.00000 11.16450 R2 10.11832 0.00000 0.00000 0.01360 0.01360 10.13192 R3 1.82714 -0.00217 0.00000 -0.00419 -0.00419 1.82295 R4 1.82296 -0.00002 0.00000 -0.00003 -0.00003 1.82293 A1 1.80366 -0.00011 0.00000 0.00014 0.00014 1.80380 A2 2.10818 0.00000 0.00000 -0.00761 -0.00761 2.10057 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.012291 0.001800 NO RMS Displacement 0.006762 0.001200 NO Predicted change in Energy=-4.557230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115751 0.000000 -2.054868 2 8 0 -0.213097 0.000000 3.852330 3 1 0 0.552123 -0.000000 3.264955 4 1 0 -0.961282 -0.000000 3.243421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.908000 0.000000 3 H 5.361583 0.964661 0.000000 4 H 5.365332 0.964651 1.513559 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.7885925 1.0088518 1.0065323 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.1126065996 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 off. Nuclear repulsion after empirical dispersion term = 41.1119404859 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003058 -0.000000 -0.000713 Rot= 1.000000 -0.000000 -0.000059 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69995563 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022728 -0.000000000 0.001353861 2 8 0.000018337 -0.000000000 -0.001351922 3 1 0.000008257 0.000000000 -0.000001493 4 1 -0.000003867 0.000000000 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353861 RMS 0.000552387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046551 RMS 0.000449926 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 235 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.57D-06 DEPred=-4.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 5.0454D-01 4.8424D-02 Trust test= 1.00D+00 RLast= 1.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04521 R2 -0.00545 0.02601 R3 0.09576 -0.03369 0.57100 R4 -0.02676 0.01490 0.04318 0.59858 A1 -0.01173 0.00099 0.07443 0.00447 0.15436 A2 -0.02174 0.02464 -0.11226 0.00306 -0.02168 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04712 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01218 0.14173 0.56127 0.63674 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.05663547D-03 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00007092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.16450 -0.00105 0.00000 0.00000 0.00000 11.16450 R2 10.13192 -0.00030 -0.00001 0.00014 0.00013 10.13206 R3 1.82295 -0.00018 0.00000 -0.00000 0.00000 1.82295 R4 1.82293 0.00000 0.00000 0.00000 0.00000 1.82293 A1 1.80380 0.00000 -0.00000 0.00001 0.00001 1.80381 A2 2.10057 -0.00044 0.00000 -0.00010 -0.00009 2.10048 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-3.015492D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.908 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3616 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3502 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3537 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832880 RMS(Int)= 0.00408569 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00408565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408565 Iteration 1 RMS(Cart)= 0.00189273 RMS(Int)= 0.00092921 Iteration 2 RMS(Cart)= 0.00043047 RMS(Int)= 0.00100758 Iteration 3 RMS(Cart)= 0.00009794 RMS(Int)= 0.00104504 Iteration 4 RMS(Cart)= 0.00002229 RMS(Int)= 0.00105442 Iteration 5 RMS(Cart)= 0.00000507 RMS(Int)= 0.00105660 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105710 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113314 0.000000 -2.063499 2 8 0 -0.211054 0.000000 3.855694 3 1 0 0.550826 -0.000000 3.260386 4 1 0 -0.964464 -0.000000 3.253257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.920000 0.000000 3 H 5.365150 0.966878 0.000000 4 H 5.384455 0.964654 1.515307 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8181964 1.0047467 1.0024409 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.0367375351 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 off. Nuclear repulsion after empirical dispersion term = 41.0360726413 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003901 0.000000 -0.011303 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69992044 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022688 -0.000000000 0.001345468 2 8 0.001723330 -0.000000000 -0.002604759 3 1 -0.001748451 0.000000000 0.001295548 4 1 0.000047809 0.000000000 -0.000036256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604759 RMS 0.001165639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171802 RMS 0.000967763 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 236 out of 501 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 R4 A1 R1 0.04521 R2 -0.00545 0.02601 R3 0.09576 -0.03369 0.57100 R4 -0.02676 0.01490 0.04318 0.59858 A1 -0.01173 0.00099 0.07443 0.00447 0.15436 A2 -0.02174 0.02464 -0.11226 0.00306 -0.02168 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04712 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00703 0.01218 0.14172 0.56104 0.63628 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.16752411D-06 EMin= 7.03325716D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00696237 RMS(Int)= 0.00002829 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.18718 -0.00135 0.00000 0.00000 -0.00000 11.18718 R2 10.13866 0.00001 0.00000 0.01396 0.01396 10.15263 R3 1.82713 -0.00217 0.00000 -0.00420 -0.00420 1.82293 R4 1.82293 -0.00001 0.00000 -0.00003 -0.00003 1.82290 A1 1.80381 -0.00011 0.00000 0.00015 0.00015 1.80396 A2 2.10997 0.00001 0.00000 -0.00787 -0.00786 2.10210 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.012628 0.001800 NO RMS Displacement 0.006961 0.001200 NO Predicted change in Energy=-4.581455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.115293 0.000000 -2.063896 2 8 0 -0.212769 0.000000 3.855302 3 1 0 0.551782 -0.000000 3.267069 4 1 0 -0.961727 -0.000000 3.247363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.920000 0.000000 3 H 5.372538 0.964653 0.000000 4 H 5.378282 0.964638 1.513637 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.7449306 1.0047222 1.0024215 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 41.0464906742 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 off. Nuclear repulsion after empirical dispersion term = 41.0458258298 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003156 -0.000000 -0.000711 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69992503 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022706 -0.000000000 0.001344735 2 8 0.000015967 -0.000000000 -0.001341947 3 1 0.000012075 0.000000000 -0.000002154 4 1 -0.000005336 0.000000000 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344735 RMS 0.000548489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039403 RMS 0.000446905 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 236 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-06 DEPred=-4.58D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 5.0454D-01 4.9700D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04547 R2 -0.00551 0.02587 R3 0.09705 -0.03368 0.57683 R4 -0.02659 0.01474 0.04422 0.59860 A1 -0.01150 0.00084 0.07573 0.00454 0.15449 A2 -0.02203 0.02464 -0.11358 0.00283 -0.02198 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04742 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00699 0.01218 0.14156 0.56314 0.64102 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.99201402D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00011844 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.18718 -0.00104 0.00000 0.00000 0.00000 11.18718 R2 10.15263 -0.00030 -0.00001 0.00023 0.00022 10.15285 R3 1.82293 -0.00018 0.00000 -0.00000 0.00000 1.82293 R4 1.82290 0.00000 0.00000 0.00000 0.00000 1.82290 A1 1.80396 0.00001 -0.00000 0.00001 0.00001 1.80397 A2 2.10210 -0.00044 0.00000 -0.00016 -0.00015 2.10195 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.555170D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.92 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3725 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3592 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4416 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832867 RMS(Int)= 0.00408678 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00408674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408674 Iteration 1 RMS(Cart)= 0.00189368 RMS(Int)= 0.00092994 Iteration 2 RMS(Cart)= 0.00043092 RMS(Int)= 0.00100840 Iteration 3 RMS(Cart)= 0.00009809 RMS(Int)= 0.00104593 Iteration 4 RMS(Cart)= 0.00002233 RMS(Int)= 0.00105533 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00105751 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105801 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112874 0.000000 -2.072529 2 8 0 -0.210743 0.000000 3.858664 3 1 0 0.550494 -0.000000 3.262541 4 1 0 -0.964884 -0.000000 3.257163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.932000 0.000000 3 H 5.376154 0.966874 0.000000 4 H 5.397364 0.964641 1.515388 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7781586 1.0006421 0.9983549 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.9708703338 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 off. Nuclear repulsion after empirical dispersion term = 40.9702066899 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003870 0.000000 -0.011307 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69989002 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022658 -0.000000000 0.001336328 2 8 0.001723424 -0.000000000 -0.002598945 3 1 -0.001746946 0.000000000 0.001299398 4 1 0.000046179 0.000000000 -0.000036781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598945 RMS 0.001163856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171030 RMS 0.000966317 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 237 out of 501 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 R4 A1 R1 0.04547 R2 -0.00551 0.02587 R3 0.09705 -0.03368 0.57683 R4 -0.02659 0.01474 0.04422 0.59860 A1 -0.01150 0.00084 0.07573 0.00454 0.15449 A2 -0.02203 0.02464 -0.11358 0.00283 -0.02198 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04742 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00697 0.01218 0.14155 0.56293 0.64053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.20704880D-06 EMin= 6.96906058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00719161 RMS(Int)= 0.00003027 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.20986 -0.00135 0.00000 0.00000 -0.00000 11.20985 R2 10.15946 0.00001 0.00000 0.01437 0.01438 10.17384 R3 1.82713 -0.00217 0.00000 -0.00421 -0.00421 1.82292 R4 1.82291 -0.00001 0.00000 -0.00003 -0.00003 1.82288 A1 1.80397 -0.00010 0.00000 0.00015 0.00015 1.80412 A2 2.11144 0.00001 0.00000 -0.00816 -0.00815 2.10329 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.013017 0.001800 NO RMS Displacement 0.007190 0.001200 NO Predicted change in Energy=-4.600842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114915 0.000000 -2.072925 2 8 0 -0.212543 0.000000 3.858271 3 1 0 0.551528 -0.000000 3.269429 4 1 0 -0.962077 -0.000000 3.251063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.932000 0.000000 3 H 5.383762 0.964645 0.000000 4 H 5.390967 0.964626 1.513717 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6999266 1.0006180 0.9983357 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.9806420859 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 off. Nuclear repulsion after empirical dispersion term = 40.9799784912 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003270 -0.000000 -0.000711 Rot= 1.000000 -0.000000 -0.000059 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69989463 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022643 -0.000000000 0.001335588 2 8 0.000014025 -0.000000000 -0.001332063 3 1 0.000015018 0.000000000 -0.000002770 4 1 -0.000006400 0.000000000 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335588 RMS 0.000544608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032235 RMS 0.000443864 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 237 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.61D-06 DEPred=-4.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.0454D-01 5.1172D-02 Trust test= 1.00D+00 RLast= 1.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04577 R2 -0.00556 0.02568 R3 0.09855 -0.03366 0.58407 R4 -0.02639 0.01455 0.04546 0.59862 A1 -0.01124 0.00065 0.07729 0.00461 0.15464 A2 -0.02236 0.02463 -0.11514 0.00255 -0.02232 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04775 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.01218 0.14136 0.56518 0.64658 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.91464228D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00015361 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.20985 -0.00103 0.00000 0.00000 0.00000 11.20986 R2 10.17384 -0.00030 -0.00000 0.00029 0.00028 10.17412 R3 1.82292 -0.00018 0.00000 -0.00000 0.00000 1.82292 R4 1.82288 0.00001 0.00000 0.00000 0.00000 1.82288 A1 1.80412 0.00001 -0.00000 0.00001 0.00001 1.80413 A2 2.10329 -0.00044 0.00000 -0.00020 -0.00020 2.10309 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.252411D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.932 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3838 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3684 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5094 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832885 RMS(Int)= 0.00408756 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00408752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408752 Iteration 1 RMS(Cart)= 0.00189440 RMS(Int)= 0.00093046 Iteration 2 RMS(Cart)= 0.00043124 RMS(Int)= 0.00100898 Iteration 3 RMS(Cart)= 0.00009821 RMS(Int)= 0.00104655 Iteration 4 RMS(Cart)= 0.00002237 RMS(Int)= 0.00105597 Iteration 5 RMS(Cart)= 0.00000509 RMS(Int)= 0.00105815 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105865 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112510 0.000000 -2.081560 2 8 0 -0.210529 0.000000 3.861632 3 1 0 0.550249 -0.000000 3.264931 4 1 0 -0.965217 -0.000000 3.260836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.944000 0.000000 3 H 5.387412 0.966869 0.000000 4 H 5.410018 0.964629 1.515471 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7359085 0.9965626 0.9942938 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.9052751608 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 off. Nuclear repulsion after empirical dispersion term = 40.9046127475 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003847 0.000000 -0.011310 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69985982 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022592 -0.000000000 0.001327168 2 8 0.001723287 -0.000000000 -0.002591967 3 1 -0.001745649 0.000000000 0.001302001 4 1 0.000044953 0.000000000 -0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591967 RMS 0.001161744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169852 RMS 0.000964680 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 238 out of 501 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 R4 A1 R1 0.04577 R2 -0.00556 0.02568 R3 0.09855 -0.03366 0.58407 R4 -0.02639 0.01455 0.04546 0.59862 A1 -0.01124 0.00065 0.07729 0.00461 0.15464 A2 -0.02236 0.02463 -0.11514 0.00255 -0.02232 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04775 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00689 0.01218 0.14135 0.56500 0.64605 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.23589996D-06 EMin= 6.89211814D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00743780 RMS(Int)= 0.00003247 Iteration 2 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.23253 -0.00134 0.00000 0.00000 0.00000 11.23253 R2 10.18073 0.00001 0.00000 0.01482 0.01482 10.19556 R3 1.82712 -0.00217 0.00000 -0.00422 -0.00422 1.82290 R4 1.82288 -0.00001 0.00000 -0.00002 -0.00002 1.82286 A1 1.80413 -0.00010 0.00000 0.00015 0.00015 1.80428 A2 2.11258 0.00001 0.00000 -0.00847 -0.00846 2.10411 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.013432 0.001800 NO RMS Displacement 0.007435 0.001200 NO Predicted change in Energy=-4.614146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114620 0.000000 -2.081956 2 8 0 -0.212419 -0.000000 3.861239 3 1 0 0.551365 -0.000000 3.272039 4 1 0 -0.962333 0.000000 3.254516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.944000 0.000000 3 H 5.395257 0.964637 0.000000 4 H 5.403383 0.964616 1.513800 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6531816 0.9965387 0.9942747 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.9150574237 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 off. Nuclear repulsion after empirical dispersion term = 40.9143950593 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003392 -0.000000 -0.000711 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69986444 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022541 0.000000000 0.001326419 2 8 0.000012603 0.000000000 -0.001322336 3 1 0.000016987 -0.000000000 -0.000003269 4 1 -0.000007050 -0.000000000 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326419 RMS 0.000540754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025061 RMS 0.000440807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 238 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.62D-06 DEPred=-4.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2752D-02 Trust test= 1.00D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04608 R2 -0.00561 0.02547 R3 0.10020 -0.03362 0.59234 R4 -0.02618 0.01435 0.04683 0.59864 A1 -0.01095 0.00046 0.07902 0.00470 0.15480 A2 -0.02271 0.02460 -0.11688 0.00224 -0.02270 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04812 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.01218 0.14114 0.56720 0.65322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.82907408D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.00017359 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.23253 -0.00103 -0.00000 0.00000 0.00000 11.23253 R2 10.19556 -0.00030 -0.00000 0.00032 0.00032 10.19588 R3 1.82290 -0.00017 0.00000 -0.00000 0.00000 1.82290 R4 1.82286 0.00001 0.00000 0.00000 0.00000 1.82286 A1 1.80428 0.00001 -0.00000 0.00001 0.00001 1.80429 A2 2.10411 -0.00044 0.00000 -0.00022 -0.00022 2.10389 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.836250D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.944 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3953 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3777 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5568 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832918 RMS(Int)= 0.00408792 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00408789 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408789 Iteration 1 RMS(Cart)= 0.00189501 RMS(Int)= 0.00093080 Iteration 2 RMS(Cart)= 0.00043147 RMS(Int)= 0.00100936 Iteration 3 RMS(Cart)= 0.00009828 RMS(Int)= 0.00104697 Iteration 4 RMS(Cart)= 0.00002239 RMS(Int)= 0.00105639 Iteration 5 RMS(Cart)= 0.00000510 RMS(Int)= 0.00105858 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105908 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112225 0.000000 -2.090592 2 8 0 -0.210411 0.000000 3.864599 3 1 0 0.550091 -0.000000 3.267557 4 1 0 -0.965461 -0.000000 3.264275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.956000 0.000000 3 H 5.398928 0.966862 0.000000 4 H 5.422417 0.964619 1.515555 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6909134 0.9925081 0.9902574 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.8399494340 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 off. Nuclear repulsion after empirical dispersion term = 40.8392882324 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003831 0.000000 -0.011312 Rot= 1.000000 0.000000 0.000060 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69982983 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022490 -0.000000000 0.001317984 2 8 0.001723023 -0.000000000 -0.002583909 3 1 -0.001744737 0.000000000 0.001303437 4 1 0.000044204 0.000000000 -0.000037513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583909 RMS 0.001159361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168440 RMS 0.000962914 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 239 out of 501 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 R4 A1 R1 0.04608 R2 -0.00561 0.02547 R3 0.10020 -0.03362 0.59234 R4 -0.02618 0.01435 0.04683 0.59864 A1 -0.01095 0.00046 0.07902 0.00470 0.15480 A2 -0.02271 0.02460 -0.11688 0.00224 -0.02270 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04812 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00681 0.01218 0.14114 0.56704 0.65266 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.25469605D-06 EMin= 6.80695466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00768941 RMS(Int)= 0.00003481 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.25521 -0.00133 0.00000 0.00000 -0.00000 11.25521 R2 10.20249 0.00001 0.00000 0.01527 0.01528 10.21777 R3 1.82710 -0.00217 0.00000 -0.00422 -0.00422 1.82288 R4 1.82287 -0.00001 0.00000 -0.00002 -0.00002 1.82284 A1 1.80429 -0.00010 0.00000 0.00015 0.00015 1.80445 A2 2.11338 0.00001 0.00000 -0.00879 -0.00878 2.10460 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.013857 0.001800 NO RMS Displacement 0.007686 0.001200 NO Predicted change in Energy=-4.622998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114403 0.000000 -2.090988 2 8 0 -0.212395 0.000000 3.864206 3 1 0 0.551289 -0.000000 3.274890 4 1 0 -0.962498 -0.000000 3.257731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.956000 0.000000 3 H 5.407013 0.964628 0.000000 4 H 5.415538 0.964607 1.513884 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6046747 0.9924844 0.9902385 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.8497385670 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 off. Nuclear repulsion after empirical dispersion term = 40.8490774138 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003517 0.000000 -0.000711 Rot= 1.000000 0.000000 -0.000059 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69983446 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022401 -0.000000000 0.001317228 2 8 0.000011709 -0.000000000 -0.001312768 3 1 0.000018039 0.000000000 -0.000003637 4 1 -0.000007347 0.000000000 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317228 RMS 0.000536927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017884 RMS 0.000437733 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 239 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-06 DEPred=-4.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4366D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04640 R2 -0.00566 0.02524 R3 0.10192 -0.03359 0.60122 R4 -0.02595 0.01414 0.04824 0.59866 A1 -0.01065 0.00025 0.08083 0.00478 0.15497 A2 -0.02307 0.02457 -0.11870 0.00193 -0.02310 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04849 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.01218 0.14092 0.56903 0.66069 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.74018523D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00018312 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.25521 -0.00102 0.00000 0.00000 0.00000 11.25521 R2 10.21777 -0.00030 -0.00000 0.00034 0.00034 10.21811 R3 1.82288 -0.00017 0.00000 -0.00000 -0.00000 1.82288 R4 1.82284 0.00001 0.00000 0.00000 0.00000 1.82285 A1 1.80445 0.00001 -0.00000 0.00001 0.00001 1.80446 A2 2.10460 -0.00043 0.00000 -0.00023 -0.00023 2.10436 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.279117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.956 -DE/DX = -0.001 ! ! R2 R(1,3) 5.407 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3872 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5845 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832998 RMS(Int)= 0.00408806 Iteration 2 RMS(Cart)= 0.00001663 RMS(Int)= 0.00408802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408802 Iteration 1 RMS(Cart)= 0.00189531 RMS(Int)= 0.00093089 Iteration 2 RMS(Cart)= 0.00043157 RMS(Int)= 0.00100946 Iteration 3 RMS(Cart)= 0.00009831 RMS(Int)= 0.00104707 Iteration 4 RMS(Cart)= 0.00002240 RMS(Int)= 0.00105650 Iteration 5 RMS(Cart)= 0.00000510 RMS(Int)= 0.00105869 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105919 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112015 0.000000 -2.099625 2 8 0 -0.210389 0.000000 3.867564 3 1 0 0.550017 -0.000000 3.270414 4 1 0 -0.965621 -0.000000 3.267484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.968000 0.000000 3 H 5.410693 0.966854 0.000000 4 H 5.434565 0.964610 1.515641 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6433345 0.9884783 0.9862456 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.7748928759 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 off. Nuclear repulsion after empirical dispersion term = 40.7742328674 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003821 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000059 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69980006 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022355 -0.000000000 0.001308781 2 8 0.001722633 -0.000000000 -0.002574757 3 1 -0.001744081 0.000000000 0.001303713 4 1 0.000043804 0.000000000 -0.000037737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574757 RMS 0.001156686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166705 RMS 0.000960986 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 240 out of 501 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 R4 A1 R1 0.04640 R2 -0.00566 0.02524 R3 0.10192 -0.03359 0.60122 R4 -0.02595 0.01414 0.04824 0.59866 A1 -0.01065 0.00025 0.08083 0.00478 0.15497 A2 -0.02307 0.02457 -0.11870 0.00193 -0.02310 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04849 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00672 0.01218 0.14092 0.56890 0.66009 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.26173663D-06 EMin= 6.71844582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00793212 RMS(Int)= 0.00003714 Iteration 2 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.27789 -0.00133 0.00000 0.00000 -0.00000 11.27789 R2 10.22473 0.00002 0.00000 0.01571 0.01572 10.24045 R3 1.82709 -0.00217 0.00000 -0.00423 -0.00422 1.82287 R4 1.82285 -0.00001 0.00000 -0.00002 -0.00002 1.82283 A1 1.80446 -0.00010 0.00000 0.00016 0.00016 1.80462 A2 2.11385 0.00002 0.00000 -0.00909 -0.00909 2.10476 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014266 0.001800 NO RMS Displacement 0.007928 0.001200 NO Predicted change in Energy=-4.625974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114260 -0.000000 -2.100021 2 8 0 -0.212463 -0.000000 3.867171 3 1 0 0.551294 0.000000 3.277964 4 1 0 -0.962579 0.000000 3.260725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.968000 0.000000 3 H 5.419011 0.964619 0.000000 4 H 5.427453 0.964599 1.513971 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.5541843 0.9884548 0.9862268 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.7846817769 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 off. Nuclear repulsion after empirical dispersion term = 40.7840218163 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003637 -0.000000 -0.000712 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69980469 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022227 0.000000000 0.001308017 2 8 0.000011352 0.000000000 -0.001303402 3 1 0.000018087 -0.000000000 -0.000003838 4 1 -0.000007212 -0.000000000 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308017 RMS 0.000533134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010722 RMS 0.000434649 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 240 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-06 DEPred=-4.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5925D-02 Trust test= 1.00D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04672 R2 -0.00570 0.02500 R3 0.10362 -0.03356 0.61028 R4 -0.02573 0.01393 0.04964 0.59868 A1 -0.01035 0.00004 0.08263 0.00487 0.15514 A2 -0.02342 0.02453 -0.12053 0.00162 -0.02349 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04885 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14071 0.57062 0.66860 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65227940D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00018158 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.27789 -0.00101 0.00000 0.00000 0.00000 11.27789 R2 10.24045 -0.00029 -0.00000 0.00033 0.00033 10.24078 R3 1.82287 -0.00017 0.00000 -0.00000 -0.00000 1.82287 R4 1.82283 0.00001 0.00000 0.00000 0.00000 1.82283 A1 1.80462 0.00001 -0.00000 0.00001 0.00001 1.80463 A2 2.10476 -0.00043 0.00000 -0.00023 -0.00023 2.10453 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-5.735567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.968 -DE/DX = -0.001 ! ! R2 R(1,3) 5.419 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3968 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5939 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833109 RMS(Int)= 0.00408790 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00408787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408787 Iteration 1 RMS(Cart)= 0.00189541 RMS(Int)= 0.00093078 Iteration 2 RMS(Cart)= 0.00043156 RMS(Int)= 0.00100934 Iteration 3 RMS(Cart)= 0.00009830 RMS(Int)= 0.00104694 Iteration 4 RMS(Cart)= 0.00002239 RMS(Int)= 0.00105636 Iteration 5 RMS(Cart)= 0.00000510 RMS(Int)= 0.00105855 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105905 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111875 0.000000 -2.108658 2 8 0 -0.210454 0.000000 3.870529 3 1 0 0.550023 -0.000000 3.273485 4 1 0 -0.965701 -0.000000 3.270482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.980000 0.000000 3 H 5.422690 0.966844 0.000000 4 H 5.446482 0.964601 1.515727 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5931814 0.9844730 0.9822581 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.7101028132 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 off. Nuclear repulsion after empirical dispersion term = 40.7094439794 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003817 0.000000 -0.011314 Rot= 1.000000 0.000000 0.000059 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69977050 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022191 -0.000000000 0.001299559 2 8 0.001722265 -0.000000000 -0.002564708 3 1 -0.001743832 0.000000000 0.001303030 4 1 0.000043758 0.000000000 -0.000037881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564708 RMS 0.001153815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002164857 RMS 0.000958975 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 241 out of 501 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 R4 A1 R1 0.04672 R2 -0.00570 0.02500 R3 0.10362 -0.03356 0.61028 R4 -0.02573 0.01393 0.04964 0.59868 A1 -0.01035 0.00004 0.08263 0.00487 0.15514 A2 -0.02342 0.02453 -0.12053 0.00162 -0.02349 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04885 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14070 0.57051 0.66796 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.25869141D-06 EMin= 6.63087685D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00815668 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.30056 -0.00132 0.00000 0.00000 -0.00000 11.30056 R2 10.24740 0.00002 0.00000 0.01612 0.01612 10.26352 R3 1.82707 -0.00216 0.00000 -0.00422 -0.00422 1.82285 R4 1.82283 -0.00001 0.00000 -0.00002 -0.00002 1.82281 A1 1.80463 -0.00010 0.00000 0.00016 0.00016 1.80478 A2 2.11402 0.00002 0.00000 -0.00938 -0.00937 2.10464 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014645 0.001800 NO RMS Displacement 0.008153 0.001200 NO Predicted change in Energy=-4.623938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114180 0.000000 -2.109055 2 8 0 -0.212612 0.000000 3.870135 3 1 0 0.551371 -0.000000 3.281235 4 1 0 -0.962586 0.000000 3.263524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.980000 0.000000 3 H 5.431223 0.964610 0.000000 4 H 5.439154 0.964592 1.514060 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.5021278 0.9844497 0.9822395 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.7198861953 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 off. Nuclear repulsion after empirical dispersion term = 40.7192274087 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003748 -0.000000 -0.000713 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69977513 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022026 -0.000000000 0.001298789 2 8 0.000011606 -0.000000000 -0.001294298 3 1 0.000017194 0.000000000 -0.000003797 4 1 -0.000006775 0.000000000 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298789 RMS 0.000529389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003589 RMS 0.000431562 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 241 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-06 DEPred=-4.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7367D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04700 R2 -0.00573 0.02478 R3 0.10523 -0.03355 0.61912 R4 -0.02552 0.01373 0.05095 0.59870 A1 -0.01007 -0.00015 0.08435 0.00495 0.15530 A2 -0.02374 0.02449 -0.12227 0.00133 -0.02386 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04919 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01218 0.14051 0.57193 0.67652 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56938945D-03 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00016943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.30056 -0.00100 -0.00000 0.00000 0.00000 11.30056 R2 10.26352 -0.00029 0.00000 0.00031 0.00031 10.26384 R3 1.82285 -0.00017 -0.00000 -0.00000 -0.00000 1.82285 R4 1.82281 0.00001 -0.00000 0.00000 0.00000 1.82282 A1 1.80478 0.00001 0.00000 0.00001 0.00001 1.80480 A2 2.10464 -0.00043 -0.00000 -0.00022 -0.00022 2.10443 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-4.390530D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.98 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4312 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4065 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5872 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833245 RMS(Int)= 0.00408749 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00408746 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408746 Iteration 1 RMS(Cart)= 0.00189533 RMS(Int)= 0.00093050 Iteration 2 RMS(Cart)= 0.00043146 RMS(Int)= 0.00100902 Iteration 3 RMS(Cart)= 0.00009825 RMS(Int)= 0.00104660 Iteration 4 RMS(Cart)= 0.00002238 RMS(Int)= 0.00105601 Iteration 5 RMS(Cart)= 0.00000510 RMS(Int)= 0.00105820 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105870 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111796 0.000000 -2.117692 2 8 0 -0.210596 0.000000 3.873494 3 1 0 0.550098 -0.000000 3.276742 4 1 0 -0.965713 -0.000000 3.273294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.992000 0.000000 3 H 5.434889 0.966834 0.000000 4 H 5.458195 0.964594 1.515815 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5406992 0.9804921 0.9782948 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.6455769875 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 off. Nuclear repulsion after empirical dispersion term = 40.6449193105 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003819 0.000000 -0.011314 Rot= 1.000000 0.000000 0.000058 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69974116 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000022002 -0.000000000 0.001290324 2 8 0.001721985 -0.000000000 -0.002553929 3 1 -0.001744038 0.000000000 0.001301558 4 1 0.000044054 0.000000000 -0.000037954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553929 RMS 0.001150808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163013 RMS 0.000956929 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 242 out of 501 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 R4 A1 R1 0.04700 R2 -0.00573 0.02478 R3 0.10523 -0.03355 0.61912 R4 -0.02552 0.01373 0.05095 0.59870 A1 -0.01007 -0.00015 0.08435 0.00495 0.15530 A2 -0.02374 0.02449 -0.12227 0.00133 -0.02386 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04919 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00655 0.01218 0.14051 0.57184 0.67585 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.24686197D-06 EMin= 6.54826958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00835468 RMS(Int)= 0.00004140 Iteration 2 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.32324 -0.00131 0.00000 0.00000 -0.00000 11.32324 R2 10.27045 0.00002 0.00000 0.01648 0.01648 10.28694 R3 1.82705 -0.00216 0.00000 -0.00422 -0.00422 1.82283 R4 1.82282 -0.00001 0.00000 -0.00002 -0.00002 1.82280 A1 1.80480 -0.00010 0.00000 0.00016 0.00016 1.80496 A2 2.11391 0.00002 0.00000 -0.00963 -0.00962 2.10429 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014979 0.001800 NO RMS Displacement 0.008350 0.001200 NO Predicted change in Energy=-4.617569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114154 0.000000 -2.118090 2 8 0 -0.212829 0.000000 3.873097 3 1 0 0.551507 -0.000000 3.284669 4 1 0 -0.962531 -0.000000 3.266161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 5.992000 0.000000 3 H 5.443612 0.964602 0.000000 4 H 5.450679 0.964585 1.514151 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.4487970 0.9804688 0.9782762 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.6553504686 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 off. Nuclear repulsion after empirical dispersion term = 40.6546928380 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003844 -0.000000 -0.000715 Rot= 1.000000 -0.000000 -0.000058 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69974579 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021801 -0.000000000 0.001289552 2 8 0.000012434 -0.000000000 -0.001285459 3 1 0.000015429 0.000000000 -0.000003514 4 1 -0.000006062 0.000000000 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289552 RMS 0.000525695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996492 RMS 0.000428480 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 242 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-06 DEPred=-4.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8639D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04726 R2 -0.00575 0.02457 R3 0.10669 -0.03354 0.62733 R4 -0.02533 0.01355 0.05213 0.59871 A1 -0.00981 -0.00033 0.08592 0.00502 0.15544 A2 -0.02403 0.02445 -0.12386 0.00106 -0.02420 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04949 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01218 0.14034 0.57299 0.68405 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.49492075D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00014834 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.32324 -0.00100 -0.00000 0.00000 0.00000 11.32324 R2 10.28694 -0.00029 0.00000 0.00027 0.00027 10.28721 R3 1.82283 -0.00017 -0.00000 -0.00000 -0.00000 1.82283 R4 1.82280 0.00001 -0.00000 0.00000 0.00000 1.82280 A1 1.80496 0.00001 0.00000 0.00001 0.00001 1.80497 A2 2.10429 -0.00042 -0.00000 -0.00019 -0.00019 2.10410 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.554353D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.992 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4436 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4163 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5672 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833401 RMS(Int)= 0.00408687 Iteration 2 RMS(Cart)= 0.00001666 RMS(Int)= 0.00408684 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408684 Iteration 1 RMS(Cart)= 0.00189511 RMS(Int)= 0.00093007 Iteration 2 RMS(Cart)= 0.00043127 RMS(Int)= 0.00100854 Iteration 3 RMS(Cart)= 0.00009818 RMS(Int)= 0.00104608 Iteration 4 RMS(Cart)= 0.00002235 RMS(Int)= 0.00105548 Iteration 5 RMS(Cart)= 0.00000509 RMS(Int)= 0.00105766 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105816 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111768 0.000000 -2.126726 2 8 0 -0.210802 0.000000 3.876457 3 1 0 0.550230 -0.000000 3.280156 4 1 0 -0.965667 -0.000000 3.275951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.004000 0.000000 3 H 5.447257 0.966823 0.000000 4 H 5.469740 0.964588 1.515903 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4863522 0.9765352 0.9743554 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.5813133880 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 off. Nuclear repulsion after empirical dispersion term = 40.5806568499 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003825 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69971203 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021793 -0.000000000 0.001281083 2 8 0.001721863 -0.000000000 -0.002542605 3 1 -0.001744708 0.000000000 0.001299492 4 1 0.000044638 0.000000000 -0.000037970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542605 RMS 0.001147731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161273 RMS 0.000954892 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 243 out of 501 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 R4 A1 R1 0.04726 R2 -0.00575 0.02457 R3 0.10669 -0.03354 0.62733 R4 -0.02533 0.01355 0.05213 0.59871 A1 -0.00981 -0.00033 0.08592 0.00502 0.15544 A2 -0.02403 0.02445 -0.12386 0.00106 -0.02420 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04949 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00647 0.01218 0.14033 0.57290 0.68335 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.22788993D-06 EMin= 6.47402405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851958 RMS(Int)= 0.00004312 Iteration 2 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.34592 -0.00130 0.00000 0.00000 -0.00000 11.34592 R2 10.29382 0.00002 0.00000 0.01678 0.01678 10.31061 R3 1.82703 -0.00216 0.00000 -0.00422 -0.00421 1.82282 R4 1.82281 -0.00001 0.00000 -0.00002 -0.00002 1.82279 A1 1.80497 -0.00010 0.00000 0.00016 0.00016 1.80513 A2 2.11359 0.00002 0.00000 -0.00984 -0.00983 2.10376 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.015258 0.001800 NO RMS Displacement 0.008515 0.001200 NO Predicted change in Energy=-4.607710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114169 0.000000 -2.127125 2 8 0 -0.213098 -0.000000 3.876059 3 1 0 0.551688 -0.000000 3.288230 4 1 0 -0.962429 0.000000 3.268674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.004000 0.000000 3 H 5.456138 0.964594 0.000000 4 H 5.462069 0.964580 1.514243 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.3946033 0.9765121 0.9743368 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.5910735766 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 off. Nuclear repulsion after empirical dispersion term = 40.5904170840 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.97D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003924 -0.000000 -0.000717 Rot= 1.000000 -0.000000 -0.000058 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69971665 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021560 0.000000000 0.001280314 2 8 0.000013778 0.000000000 -0.001276875 3 1 0.000012905 -0.000000000 -0.000002998 4 1 -0.000005123 -0.000000000 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280314 RMS 0.000522053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989438 RMS 0.000425408 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 243 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.62D-06 DEPred=-4.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9698D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04748 R2 -0.00577 0.02439 R3 0.10794 -0.03353 0.63456 R4 -0.02517 0.01340 0.05314 0.59872 A1 -0.00959 -0.00048 0.08727 0.00508 0.15557 A2 -0.02427 0.02441 -0.12522 0.00084 -0.02449 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04974 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01218 0.14019 0.57381 0.69078 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.43162619D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00011994 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.34592 -0.00099 -0.00000 0.00000 0.00000 11.34592 R2 10.31061 -0.00029 0.00000 0.00022 0.00022 10.31083 R3 1.82282 -0.00017 -0.00000 -0.00000 -0.00000 1.82282 R4 1.82279 0.00000 -0.00000 0.00000 0.00000 1.82279 A1 1.80513 0.00001 0.00000 0.00001 0.00001 1.80514 A2 2.10376 -0.00042 -0.00000 -0.00015 -0.00015 2.10361 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.994257D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.004 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4561 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4262 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5368 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833574 RMS(Int)= 0.00408609 Iteration 2 RMS(Cart)= 0.00001667 RMS(Int)= 0.00408606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408606 Iteration 1 RMS(Cart)= 0.00189477 RMS(Int)= 0.00092953 Iteration 2 RMS(Cart)= 0.00043103 RMS(Int)= 0.00100794 Iteration 3 RMS(Cart)= 0.00009809 RMS(Int)= 0.00104543 Iteration 4 RMS(Cart)= 0.00002232 RMS(Int)= 0.00105482 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00105699 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00105749 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111779 0.000000 -2.135760 2 8 0 -0.211057 0.000000 3.879420 3 1 0 0.550407 -0.000000 3.283689 4 1 0 -0.965577 -0.000000 3.278489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.016000 0.000000 3 H 5.459754 0.966811 0.000000 4 H 5.481156 0.964582 1.515993 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4306755 0.9726024 0.9704397 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.5173100721 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 off. Nuclear repulsion after empirical dispersion term = 40.5166546555 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003835 0.000000 -0.011312 Rot= 1.000000 0.000000 0.000057 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69968312 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021571 -0.000000000 0.001271846 2 8 0.001721940 -0.000000000 -0.002530924 3 1 -0.001745826 0.000000000 0.001297023 4 1 0.000045457 0.000000000 -0.000037945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530924 RMS 0.001144640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159712 RMS 0.000952901 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 244 out of 501 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 R4 A1 R1 0.04748 R2 -0.00577 0.02439 R3 0.10794 -0.03353 0.63456 R4 -0.02517 0.01340 0.05314 0.59872 A1 -0.00959 -0.00048 0.08727 0.00508 0.15557 A2 -0.02427 0.02441 -0.12522 0.00084 -0.02449 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04974 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00641 0.01218 0.14018 0.57373 0.69006 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.20362436D-06 EMin= 6.41088968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00864689 RMS(Int)= 0.00004449 Iteration 2 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.36859 -0.00130 0.00000 0.00000 -0.00000 11.36859 R2 10.31744 0.00002 0.00000 0.01701 0.01701 10.33445 R3 1.82701 -0.00216 0.00000 -0.00421 -0.00421 1.82280 R4 1.82280 -0.00001 0.00000 -0.00001 -0.00001 1.82278 A1 1.80514 -0.00011 0.00000 0.00016 0.00016 1.80530 A2 2.11310 0.00003 0.00000 -0.01000 -0.00999 2.10311 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.015474 0.001800 NO RMS Displacement 0.008642 0.001200 NO Predicted change in Energy=-4.595306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114211 0.000000 -2.136161 2 8 0 -0.213402 0.000000 3.879021 3 1 0 0.551900 -0.000000 3.291877 4 1 0 -0.962293 -0.000000 3.271101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.016000 0.000000 3 H 5.468757 0.964586 0.000000 4 H 5.473366 0.964575 1.514336 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.3399856 0.9725793 0.9704212 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.5270547320 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 off. Nuclear repulsion after empirical dispersion term = 40.5263993599 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003984 -0.000000 -0.000719 Rot= 1.000000 -0.000000 -0.000057 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69968772 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021310 -0.000000000 0.001271084 2 8 0.000015556 -0.000000000 -0.001268522 3 1 0.000009771 0.000000000 -0.000002278 4 1 -0.000004016 0.000000000 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271084 RMS 0.000518460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982427 RMS 0.000422352 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 244 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.60D-06 DEPred=-4.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0515D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04764 R2 -0.00577 0.02424 R3 0.10894 -0.03350 0.64050 R4 -0.02505 0.01328 0.05394 0.59874 A1 -0.00941 -0.00060 0.08837 0.00513 0.15567 A2 -0.02445 0.02436 -0.12630 0.00066 -0.02472 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04992 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01218 0.14007 0.57441 0.69637 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.38152473D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00008614 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.36859 -0.00098 -0.00000 0.00000 0.00000 11.36859 R2 10.33445 -0.00029 0.00000 0.00016 0.00016 10.33462 R3 1.82280 -0.00017 -0.00000 -0.00000 -0.00000 1.82280 R4 1.82278 0.00000 -0.00000 0.00000 0.00000 1.82278 A1 1.80530 0.00000 0.00000 0.00001 0.00001 1.80531 A2 2.10311 -0.00042 -0.00000 -0.00011 -0.00011 2.10300 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.109893D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.016 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4688 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4361 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4994 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833757 RMS(Int)= 0.00408520 Iteration 2 RMS(Cart)= 0.00001668 RMS(Int)= 0.00408516 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408516 Iteration 1 RMS(Cart)= 0.00189436 RMS(Int)= 0.00092892 Iteration 2 RMS(Cart)= 0.00043075 RMS(Int)= 0.00100725 Iteration 3 RMS(Cart)= 0.00009798 RMS(Int)= 0.00104469 Iteration 4 RMS(Cart)= 0.00002229 RMS(Int)= 0.00105406 Iteration 5 RMS(Cart)= 0.00000507 RMS(Int)= 0.00105623 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105673 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111816 0.000000 -2.144795 2 8 0 -0.211346 0.000000 3.882383 3 1 0 0.550612 -0.000000 3.287303 4 1 0 -0.965457 -0.000000 3.280947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.028000 0.000000 3 H 5.472340 0.966800 0.000000 4 H 5.492484 0.964577 1.516083 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3742443 0.9686932 0.9665476 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.4535653279 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 off. Nuclear repulsion after empirical dispersion term = 40.4529110155 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003848 -0.000000 -0.011310 Rot= 1.000000 -0.000000 0.000057 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69965441 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021341 -0.000000000 0.001262624 2 8 0.001722225 -0.000000000 -0.002519057 3 1 -0.001747335 0.000000000 0.001294327 4 1 0.000046451 0.000000000 -0.000037894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519057 RMS 0.001141579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158369 RMS 0.000950979 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 245 out of 501 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 R4 A1 R1 0.04764 R2 -0.00577 0.02424 R3 0.10894 -0.03350 0.64050 R4 -0.02505 0.01328 0.05394 0.59874 A1 -0.00941 -0.00060 0.08837 0.00513 0.15567 A2 -0.02445 0.02436 -0.12630 0.00066 -0.02472 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04992 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00636 0.01218 0.14007 0.57435 0.69562 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.17601189D-06 EMin= 6.36088470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00873422 RMS(Int)= 0.00004544 Iteration 2 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.39127 -0.00129 0.00000 0.00000 -0.00000 11.39127 R2 10.34122 0.00002 0.00000 0.01717 0.01717 10.35839 R3 1.82699 -0.00216 0.00000 -0.00420 -0.00420 1.82279 R4 1.82279 -0.00001 0.00000 -0.00001 -0.00001 1.82277 A1 1.80531 -0.00011 0.00000 0.00016 0.00016 1.80547 A2 2.11249 0.00003 0.00000 -0.01011 -0.01010 2.10239 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.015623 0.001800 NO RMS Displacement 0.008729 0.001200 NO Predicted change in Energy=-4.581337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114269 0.000000 -2.145197 2 8 0 -0.213726 -0.000000 3.881982 3 1 0 0.552128 -0.000000 3.295570 4 1 0 -0.962140 0.000000 3.273483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.028000 0.000000 3 H 5.481426 0.964578 0.000000 4 H 5.484614 0.964570 1.514429 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2853717 0.9686701 0.9665291 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.4632934385 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 off. Nuclear repulsion after empirical dispersion term = 40.4626391696 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004023 -0.000000 -0.000721 Rot= 1.000000 -0.000000 -0.000057 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69965900 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021056 0.000000000 0.001261872 2 8 0.000017645 0.000000000 -0.001260350 3 1 0.000006217 -0.000000000 -0.000001405 4 1 -0.000002806 -0.000000000 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261872 RMS 0.000514912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975458 RMS 0.000419314 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 245 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-06 DEPred=-4.58D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1074D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04775 R2 -0.00577 0.02412 R3 0.10964 -0.03346 0.64494 R4 -0.02496 0.01320 0.05452 0.59874 A1 -0.00929 -0.00069 0.08918 0.00516 0.15574 A2 -0.02457 0.02432 -0.12706 0.00053 -0.02489 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05004 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.01218 0.13999 0.57484 0.70056 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.34583013D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00004908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.39127 -0.00098 -0.00000 0.00000 0.00000 11.39127 R2 10.35839 -0.00028 0.00000 0.00010 0.00010 10.35849 R3 1.82279 -0.00017 -0.00000 -0.00000 -0.00000 1.82279 R4 1.82277 0.00000 -0.00000 0.00000 0.00000 1.82277 A1 1.80547 0.00000 0.00000 0.00001 0.00001 1.80548 A2 2.10239 -0.00041 -0.00000 -0.00007 -0.00007 2.10233 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.281653D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.028 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4814 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.446 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4582 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833944 RMS(Int)= 0.00408425 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00408421 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408421 Iteration 1 RMS(Cart)= 0.00189390 RMS(Int)= 0.00092827 Iteration 2 RMS(Cart)= 0.00043044 RMS(Int)= 0.00100652 Iteration 3 RMS(Cart)= 0.00009787 RMS(Int)= 0.00104390 Iteration 4 RMS(Cart)= 0.00002225 RMS(Int)= 0.00105325 Iteration 5 RMS(Cart)= 0.00000506 RMS(Int)= 0.00105542 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105592 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111867 0.000000 -2.153830 2 8 0 -0.211653 0.000000 3.885346 3 1 0 0.550833 -0.000000 3.290960 4 1 0 -0.965320 -0.000000 3.283362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.040000 0.000000 3 H 5.484971 0.966788 0.000000 4 H 5.503766 0.964572 1.516173 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3176346 0.9648075 0.9626788 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.3900777524 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 off. Nuclear repulsion after empirical dispersion term = 40.3894245271 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003863 0.000000 -0.011308 Rot= 1.000000 0.000000 0.000056 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69962591 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000021110 -0.000000000 0.001253431 2 8 0.001722689 -0.000000000 -0.002507150 3 1 -0.001749135 0.000000000 0.001291556 4 1 0.000047556 0.000000000 -0.000037836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507150 RMS 0.001138576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157235 RMS 0.000949134 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 246 out of 501 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 R4 A1 R1 0.04775 R2 -0.00577 0.02412 R3 0.10964 -0.03346 0.64494 R4 -0.02496 0.01320 0.05452 0.59874 A1 -0.00929 -0.00069 0.08918 0.00516 0.15574 A2 -0.02457 0.02432 -0.12706 0.00053 -0.02489 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05004 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00633 0.01218 0.13998 0.57478 0.69980 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.14702319D-06 EMin= 6.32522499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00878150 RMS(Int)= 0.00004596 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41395 -0.00128 0.00000 0.00000 -0.00000 11.41395 R2 10.36509 0.00003 0.00000 0.01725 0.01726 10.38235 R3 1.82696 -0.00216 0.00000 -0.00420 -0.00419 1.82277 R4 1.82278 -0.00001 0.00000 -0.00001 -0.00001 1.82276 A1 1.80548 -0.00011 0.00000 0.00016 0.00016 1.80564 A2 2.11182 0.00003 0.00000 -0.01016 -0.01015 2.10166 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.015704 0.001800 NO RMS Displacement 0.008776 0.001200 NO Predicted change in Energy=-4.566790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114329 0.000000 -2.154234 2 8 0 -0.214052 0.000000 3.884943 3 1 0 0.552357 -0.000000 3.299271 4 1 0 -0.961984 -0.000000 3.275858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.040000 0.000000 3 H 5.494104 0.964570 0.000000 4 H 5.495855 0.964565 1.514522 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2311692 0.9647845 0.9626603 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.3997895406 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 off. Nuclear repulsion after empirical dispersion term = 40.3991363578 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004042 -0.000000 -0.000723 Rot= 1.000000 -0.000000 -0.000056 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69963049 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020805 -0.000000000 0.001252687 2 8 0.000019887 -0.000000000 -0.001252289 3 1 0.000002481 0.000000000 -0.000000451 4 1 -0.000001562 0.000000000 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252687 RMS 0.000511394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968524 RMS 0.000416297 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 246 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.58D-06 DEPred=-4.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1374D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04781 R2 -0.00575 0.02403 R3 0.11004 -0.03340 0.64776 R4 -0.02490 0.01315 0.05487 0.59875 A1 -0.00921 -0.00074 0.08970 0.00518 0.15579 A2 -0.02463 0.02427 -0.12748 0.00046 -0.02499 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05009 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.01218 0.13993 0.57510 0.70322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.32495839D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41395 -0.00097 0.00000 0.00000 0.00000 11.41395 R2 10.38235 -0.00028 -0.00000 0.00003 0.00003 10.38238 R3 1.82277 -0.00017 0.00000 -0.00000 -0.00000 1.82277 R4 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 A1 1.80564 0.00000 -0.00000 0.00001 0.00001 1.80565 A2 2.10166 -0.00041 0.00000 -0.00002 -0.00002 2.10165 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.748540D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.04 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4941 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4558 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4164 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834132 RMS(Int)= 0.00408329 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00408325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408325 Iteration 1 RMS(Cart)= 0.00189344 RMS(Int)= 0.00092761 Iteration 2 RMS(Cart)= 0.00043014 RMS(Int)= 0.00100578 Iteration 3 RMS(Cart)= 0.00009775 RMS(Int)= 0.00104311 Iteration 4 RMS(Cart)= 0.00002222 RMS(Int)= 0.00105244 Iteration 5 RMS(Cart)= 0.00000505 RMS(Int)= 0.00105460 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00105510 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111920 0.000000 -2.162865 2 8 0 -0.211962 0.000000 3.888308 3 1 0 0.551056 -0.000000 3.294624 4 1 0 -0.965181 -0.000000 3.285771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.052000 0.000000 3 H 5.497610 0.966777 0.000000 4 H 5.515042 0.964567 1.516262 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2613750 0.9609452 0.9588332 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.3268462001 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 off. Nuclear repulsion after empirical dispersion term = 40.3261940452 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003878 -0.000000 -0.011306 Rot= 1.000000 -0.000000 0.000055 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69959762 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020883 -0.000000000 0.001244279 2 8 0.001723274 -0.000000000 -0.002495326 3 1 -0.001751095 0.000000000 0.001288835 4 1 0.000048704 0.000000000 -0.000037787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495326 RMS 0.001135643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156262 RMS 0.000947359 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 247 out of 501 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 R4 A1 R1 0.04781 R2 -0.00575 0.02403 R3 0.11004 -0.03340 0.64776 R4 -0.02490 0.01315 0.05487 0.59875 A1 -0.00921 -0.00074 0.08970 0.00518 0.15579 A2 -0.02463 0.02427 -0.12748 0.00046 -0.02499 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.05009 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00630 0.01218 0.13993 0.57504 0.70245 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.11844316D-06 EMin= 6.30433106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00879071 RMS(Int)= 0.00004608 Iteration 2 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.43662 -0.00127 0.00000 0.00000 -0.00000 11.43662 R2 10.38898 0.00003 0.00000 0.01727 0.01727 10.40625 R3 1.82694 -0.00216 0.00000 -0.00419 -0.00418 1.82276 R4 1.82277 -0.00001 0.00000 -0.00001 -0.00001 1.82275 A1 1.80566 -0.00011 0.00000 0.00016 0.00016 1.80582 A2 2.11114 0.00004 0.00000 -0.01017 -0.01016 2.10097 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.015722 0.001800 NO RMS Displacement 0.008785 0.001200 NO Predicted change in Energy=-4.552550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114380 0.000000 -2.163270 2 8 0 -0.214367 -0.000000 3.887904 3 1 0 0.552576 -0.000000 3.302943 4 1 0 -0.961837 0.000000 3.278260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.052000 0.000000 3 H 5.506752 0.964563 0.000000 4 H 5.507126 0.964560 1.514614 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1777085 0.9609222 0.9588147 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.3365429668 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 off. Nuclear repulsion after empirical dispersion term = 40.3358908534 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004041 -0.000000 -0.000725 Rot= 1.000000 -0.000000 -0.000056 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69960218 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020561 0.000000000 0.001243541 2 8 0.000022111 0.000000000 -0.001244256 3 1 -0.000001198 -0.000000000 0.000000500 4 1 -0.000000353 -0.000000000 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244256 RMS 0.000507894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961617 RMS 0.000413298 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 247 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.56D-06 DEPred=-4.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1427D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04781 R2 -0.00573 0.02397 R3 0.11015 -0.03332 0.64894 R4 -0.02488 0.01313 0.05499 0.59875 A1 -0.00918 -0.00076 0.08992 0.00519 0.15581 A2 -0.02463 0.02423 -0.12756 0.00043 -0.02503 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05007 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.01218 0.13991 0.57522 0.70431 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.31854131D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.43662 -0.00096 0.00000 0.00000 0.00000 11.43662 R2 10.40625 -0.00028 -0.00000 -0.00004 -0.00004 10.40621 R3 1.82276 -0.00018 0.00000 -0.00000 -0.00000 1.82276 R4 1.82275 0.00000 0.00000 0.00000 0.00000 1.82276 A1 1.80582 0.00000 -0.00000 0.00001 0.00001 1.80582 A2 2.10097 -0.00040 0.00000 0.00003 0.00003 2.10100 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.493708D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.052 -DE/DX = -0.001 ! ! R2 R(1,3) 5.5068 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4656 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3768 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834314 RMS(Int)= 0.00408237 Iteration 2 RMS(Cart)= 0.00001672 RMS(Int)= 0.00408233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408233 Iteration 1 RMS(Cart)= 0.00189301 RMS(Int)= 0.00092698 Iteration 2 RMS(Cart)= 0.00042984 RMS(Int)= 0.00100508 Iteration 3 RMS(Cart)= 0.00009764 RMS(Int)= 0.00104235 Iteration 4 RMS(Cart)= 0.00002218 RMS(Int)= 0.00105166 Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.00105382 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105431 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111965 0.000000 -2.171900 2 8 0 -0.212260 0.000000 3.891271 3 1 0 0.551268 -0.000000 3.298261 4 1 0 -0.965050 -0.000000 3.288207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.064000 0.000000 3 H 5.510221 0.966766 0.000000 4 H 5.526348 0.964562 1.516352 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2059244 0.9571060 0.9550105 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.2638697267 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 off. Nuclear repulsion after empirical dispersion term = 40.2632186257 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003893 0.000000 -0.011304 Rot= 1.000000 0.000000 0.000055 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69956953 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020664 -0.000000000 0.001235179 2 8 0.001723909 -0.000000000 -0.002483683 3 1 -0.001753070 0.000000000 0.001286265 4 1 0.000049826 0.000000000 -0.000037761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483683 RMS 0.001132780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155381 RMS 0.000945639 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 248 out of 501 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 R4 A1 R1 0.04781 R2 -0.00573 0.02397 R3 0.11015 -0.03332 0.64894 R4 -0.02488 0.01313 0.05499 0.59875 A1 -0.00918 -0.00076 0.08992 0.00519 0.15581 A2 -0.02463 0.02423 -0.12756 0.00043 -0.02503 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.05007 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00630 0.01218 0.13990 0.57516 0.70354 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.09173641D-06 EMin= 6.29784157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00876556 RMS(Int)= 0.00004582 Iteration 2 RMS(Cart)= 0.00004328 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.45930 -0.00126 0.00000 0.00000 -0.00000 11.45930 R2 10.41281 0.00003 0.00000 0.01722 0.01723 10.43004 R3 1.82692 -0.00216 0.00000 -0.00418 -0.00418 1.82275 R4 1.82276 -0.00002 0.00000 -0.00001 -0.00001 1.82274 A1 1.80583 -0.00011 0.00000 0.00016 0.00016 1.80598 A2 2.11049 0.00004 0.00000 -0.01014 -0.01013 2.10036 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.015681 0.001800 NO RMS Displacement 0.008760 0.001200 NO Predicted change in Energy=-4.539336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114412 0.000000 -2.172306 2 8 0 -0.214659 0.000000 3.890866 3 1 0 0.552774 -0.000000 3.306559 4 1 0 -0.961711 -0.000000 3.280719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.064000 0.000000 3 H 5.519338 0.964556 0.000000 4 H 5.518459 0.964555 1.514705 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1252361 0.9570830 0.9549920 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.2735535811 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 off. Nuclear repulsion after empirical dispersion term = 40.2729025206 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.004023 -0.000000 -0.000726 Rot= 1.000000 -0.000000 -0.000055 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69957408 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020329 -0.000000000 0.001234443 2 8 0.000024160 -0.000000000 -0.001236179 3 1 -0.000004596 0.000000000 0.000001371 4 1 0.000000765 0.000000000 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236179 RMS 0.000504398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954733 RMS 0.000410317 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 248 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-06 DEPred=-4.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1258D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04777 R2 -0.00570 0.02395 R3 0.10999 -0.03323 0.64860 R4 -0.02490 0.01315 0.05489 0.59875 A1 -0.00919 -0.00075 0.08986 0.00519 0.15581 A2 -0.02457 0.02418 -0.12735 0.00046 -0.02501 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04999 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01218 0.13991 0.57522 0.70392 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.32546693D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00006149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.45930 -0.00095 0.00000 0.00000 0.00000 11.45930 R2 10.43004 -0.00028 -0.00000 -0.00010 -0.00010 10.42993 R3 1.82275 -0.00018 0.00000 -0.00000 -0.00000 1.82275 R4 1.82274 -0.00000 0.00000 0.00000 0.00000 1.82275 A1 1.80598 -0.00000 -0.00000 0.00001 0.00001 1.80599 A2 2.10036 -0.00040 0.00000 0.00007 0.00007 2.10043 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.642265D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.064 -DE/DX = -0.001 ! ! R2 R(1,3) 5.5193 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4753 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3419 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834487 RMS(Int)= 0.00408152 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00408148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408148 Iteration 1 RMS(Cart)= 0.00189262 RMS(Int)= 0.00092641 Iteration 2 RMS(Cart)= 0.00042958 RMS(Int)= 0.00100443 Iteration 3 RMS(Cart)= 0.00009754 RMS(Int)= 0.00104165 Iteration 4 RMS(Cart)= 0.00002215 RMS(Int)= 0.00105095 Iteration 5 RMS(Cart)= 0.00000503 RMS(Int)= 0.00105310 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105359 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111992 0.000000 -2.180934 2 8 0 -0.212536 0.000000 3.894234 3 1 0 0.551459 -0.000000 3.301843 4 1 0 -0.964939 -0.000000 3.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.076000 0.000000 3 H 5.522772 0.966755 0.000000 4 H 5.537713 0.964556 1.516440 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.1516585 0.9532897 0.9512106 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.2011474980 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 off. Nuclear repulsion after empirical dispersion term = 40.2004974346 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003906 0.000000 -0.011302 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69954165 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020459 -0.000000000 0.001226142 2 8 0.001724516 -0.000000000 -0.002472298 3 1 -0.001754912 0.000000000 0.001283923 4 1 0.000050855 0.000000000 -0.000037767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472298 RMS 0.001129979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154509 RMS 0.000943951 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 249 out of 501 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 R4 A1 R1 0.04777 R2 -0.00570 0.02395 R3 0.10999 -0.03323 0.64860 R4 -0.02490 0.01315 0.05489 0.59875 A1 -0.00919 -0.00075 0.08986 0.00519 0.15581 A2 -0.02457 0.02418 -0.12735 0.00046 -0.02501 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04999 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00630 0.01218 0.13990 0.57516 0.70315 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06800557D-06 EMin= 6.30465358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00871121 RMS(Int)= 0.00004524 Iteration 2 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.48198 -0.00126 0.00000 0.00000 -0.00000 11.48198 R2 10.43653 0.00003 0.00000 0.01712 0.01713 10.45366 R3 1.82690 -0.00215 0.00000 -0.00417 -0.00417 1.82273 R4 1.82275 -0.00002 0.00000 -0.00001 -0.00001 1.82273 A1 1.80599 -0.00011 0.00000 0.00016 0.00016 1.80615 A2 2.10993 0.00004 0.00000 -0.01007 -0.01006 2.09987 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.015592 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-4.527681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114419 0.000000 -2.181341 2 8 0 -0.214916 0.000000 3.893828 3 1 0 0.552942 -0.000000 3.310093 4 1 0 -0.961614 -0.000000 3.283257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.076000 0.000000 3 H 5.531837 0.964548 0.000000 4 H 5.529879 0.964549 1.514794 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0739296 0.9532668 0.9511922 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.2108211012 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 off. Nuclear repulsion after empirical dispersion term = 40.2101710775 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003990 -0.000000 -0.000727 Rot= 1.000000 -0.000000 -0.000054 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69954618 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020114 -0.000000000 0.001225407 2 8 0.000025898 -0.000000000 -0.001227998 3 1 -0.000007523 0.000000000 0.000002101 4 1 0.000001739 0.000000000 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227998 RMS 0.000500894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947871 RMS 0.000407353 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 249 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0899D-02 Trust test= 1.00D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04769 R2 -0.00566 0.02397 R3 0.10960 -0.03313 0.64690 R4 -0.02495 0.01319 0.05461 0.59874 A1 -0.00925 -0.00071 0.08955 0.00517 0.15578 A2 -0.02446 0.02415 -0.12687 0.00052 -0.02494 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04986 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.01218 0.13994 0.57510 0.70224 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.34400273D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00009142 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.48198 -0.00095 0.00000 0.00000 0.00000 11.48198 R2 10.45366 -0.00028 -0.00000 -0.00016 -0.00016 10.45350 R3 1.82273 -0.00018 0.00000 -0.00000 -0.00000 1.82273 R4 1.82273 -0.00000 0.00000 0.00000 0.00000 1.82273 A1 1.80615 -0.00000 -0.00000 0.00001 0.00001 1.80616 A2 2.09987 -0.00039 0.00000 0.00011 0.00011 2.09997 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-4.211704D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.076 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5318 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4848 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3134 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834649 RMS(Int)= 0.00408078 Iteration 2 RMS(Cart)= 0.00001674 RMS(Int)= 0.00408074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408074 Iteration 1 RMS(Cart)= 0.00189231 RMS(Int)= 0.00092590 Iteration 2 RMS(Cart)= 0.00042935 RMS(Int)= 0.00100386 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00104104 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00105033 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105247 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105296 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111994 0.000000 -2.189968 2 8 0 -0.212779 0.000000 3.897197 3 1 0 0.551622 -0.000000 3.305348 4 1 0 -0.964856 -0.000000 3.293261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.088000 0.000000 3 H 5.535241 0.966745 0.000000 4 H 5.549160 0.964551 1.516527 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0988477 0.9494962 0.9474334 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.1386786292 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 off. Nuclear repulsion after empirical dispersion term = 40.1380295875 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003917 0.000000 -0.011301 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69951396 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020269 -0.000000000 0.001217179 2 8 0.001725030 -0.000000000 -0.002461234 3 1 -0.001756498 0.000000000 0.001281867 4 1 0.000051736 0.000000000 -0.000037812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461234 RMS 0.001127235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153573 RMS 0.000942276 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 250 out of 501 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 R4 A1 R1 0.04769 R2 -0.00566 0.02397 R3 0.10960 -0.03313 0.64690 R4 -0.02495 0.01319 0.05461 0.59874 A1 -0.00925 -0.00071 0.08955 0.00517 0.15578 A2 -0.02446 0.02415 -0.12687 0.00052 -0.02494 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04986 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00632 0.01218 0.13993 0.57504 0.70147 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04803211D-06 EMin= 6.32304479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00863394 RMS(Int)= 0.00004443 Iteration 2 RMS(Cart)= 0.00004201 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.50465 -0.00125 0.00000 0.00000 -0.00000 11.50465 R2 10.46009 0.00003 0.00000 0.01698 0.01699 10.47708 R3 1.82688 -0.00215 0.00000 -0.00417 -0.00417 1.82272 R4 1.82274 -0.00002 0.00000 -0.00001 -0.00001 1.82272 A1 1.80616 -0.00011 0.00000 0.00015 0.00015 1.80631 A2 2.10947 0.00005 0.00000 -0.00997 -0.00996 2.09951 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.015464 0.001800 NO RMS Displacement 0.008629 0.001200 NO Predicted change in Energy=-4.517955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114395 0.000000 -2.190375 2 8 0 -0.215134 0.000000 3.896792 3 1 0 0.553076 -0.000000 3.313531 4 1 0 -0.961554 0.000000 3.285890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.088000 0.000000 3 H 5.544231 0.964541 0.000000 4 H 5.541404 0.964543 1.514882 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0239016 0.9494733 0.9474150 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.1483449754 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 off. Nuclear repulsion after empirical dispersion term = 40.1476959724 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003945 -0.000000 -0.000726 Rot= 1.000000 -0.000000 -0.000054 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69951849 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019916 -0.000000000 0.001216444 2 8 0.000027225 -0.000000000 -0.001219680 3 1 -0.000009835 0.000000000 0.000002647 4 1 0.000002525 0.000000000 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219680 RMS 0.000497377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941032 RMS 0.000404403 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 250 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0391D-02 Trust test= 1.00D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04758 R2 -0.00563 0.02400 R3 0.10902 -0.03304 0.64412 R4 -0.02501 0.01325 0.05417 0.59874 A1 -0.00933 -0.00065 0.08905 0.00514 0.15573 A2 -0.02433 0.02412 -0.12618 0.00062 -0.02482 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04969 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01218 0.13999 0.57488 0.69952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.37196960D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00011570 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.50465 -0.00094 0.00000 0.00000 0.00000 11.50465 R2 10.47708 -0.00027 -0.00000 -0.00020 -0.00020 10.47688 R3 1.82272 -0.00018 0.00000 -0.00000 -0.00000 1.82272 R4 1.82272 -0.00000 0.00000 0.00000 0.00000 1.82272 A1 1.80631 -0.00000 -0.00000 0.00001 0.00001 1.80632 A2 2.09951 -0.00039 0.00000 0.00014 0.00014 2.09965 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-9.013779D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.088 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5442 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4942 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2929 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834798 RMS(Int)= 0.00408016 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00408012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408012 Iteration 1 RMS(Cart)= 0.00189208 RMS(Int)= 0.00092548 Iteration 2 RMS(Cart)= 0.00042917 RMS(Int)= 0.00100339 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00104054 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104981 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105195 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105244 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111967 0.000000 -2.199002 2 8 0 -0.212985 0.000000 3.900162 3 1 0 0.551751 -0.000000 3.308761 4 1 0 -0.964806 -0.000000 3.295917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.100000 0.000000 3 H 5.547610 0.966735 0.000000 4 H 5.560707 0.964545 1.516612 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0476516 0.9457253 0.9436786 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.0764620672 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 off. Nuclear repulsion after empirical dispersion term = 40.0758140315 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003925 0.000000 -0.011300 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69948648 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000020098 -0.000000000 0.001208301 2 8 0.001725406 -0.000000000 -0.002450539 3 1 -0.001757740 0.000000000 0.001280141 4 1 0.000052433 0.000000000 -0.000037902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450539 RMS 0.001124543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152523 RMS 0.000940600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 251 out of 501 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 R4 A1 R1 0.04758 R2 -0.00563 0.02400 R3 0.10902 -0.03304 0.64412 R4 -0.02501 0.01325 0.05417 0.59874 A1 -0.00933 -0.00065 0.08905 0.00514 0.15573 A2 -0.02433 0.02412 -0.12618 0.00062 -0.02482 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04969 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00635 0.01218 0.13998 0.57482 0.69875 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03230256D-06 EMin= 6.35084683D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00854067 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.52733 -0.00124 0.00000 0.00000 -0.00000 11.52733 R2 10.48346 0.00003 0.00000 0.01681 0.01682 10.50028 R3 1.82686 -0.00215 0.00000 -0.00416 -0.00416 1.82270 R4 1.82273 -0.00002 0.00000 -0.00001 -0.00001 1.82271 A1 1.80632 -0.00011 0.00000 0.00015 0.00015 1.80648 A2 2.10914 0.00005 0.00000 -0.00985 -0.00984 2.09930 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.015308 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-4.510380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114336 0.000000 -2.199408 2 8 0 -0.215308 0.000000 3.899756 3 1 0 0.553170 -0.000000 3.316862 4 1 0 -0.961533 -0.000000 3.288628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.100000 0.000000 3 H 5.556509 0.964533 0.000000 4 H 5.553042 0.964537 1.514967 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9751929 0.9457025 0.9436602 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.0861242571 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 off. Nuclear repulsion after empirical dispersion term = 40.0854762593 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003892 -0.000000 -0.000726 Rot= 1.000000 -0.000000 -0.000053 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69949100 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019738 -0.000000000 0.001207565 2 8 0.000028091 -0.000000000 -0.001211213 3 1 -0.000011452 0.000000000 0.000002989 4 1 0.000003100 0.000000000 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211213 RMS 0.000493844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934224 RMS 0.000401471 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 251 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9778D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04745 R2 -0.00559 0.02406 R3 0.10832 -0.03296 0.64054 R4 -0.02510 0.01333 0.05362 0.59873 A1 -0.00944 -0.00058 0.08839 0.00511 0.15567 A2 -0.02417 0.02409 -0.12536 0.00074 -0.02468 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04950 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.01218 0.14005 0.57458 0.69605 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.40689784D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00013361 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.52733 -0.00093 0.00000 0.00000 0.00000 11.52733 R2 10.50028 -0.00027 -0.00000 -0.00023 -0.00023 10.50005 R3 1.82270 -0.00018 0.00000 -0.00000 -0.00000 1.82270 R4 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 A1 1.80648 -0.00000 -0.00000 0.00001 0.00001 1.80648 A2 2.09930 -0.00039 0.00000 0.00016 0.00016 2.09946 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.074100D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.1 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5565 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5034 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2809 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834932 RMS(Int)= 0.00407968 Iteration 2 RMS(Cart)= 0.00001676 RMS(Int)= 0.00407964 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407964 Iteration 1 RMS(Cart)= 0.00189194 RMS(Int)= 0.00092516 Iteration 2 RMS(Cart)= 0.00042904 RMS(Int)= 0.00100303 Iteration 3 RMS(Cart)= 0.00009733 RMS(Int)= 0.00104014 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104940 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105155 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105203 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111908 0.000000 -2.208034 2 8 0 -0.213150 0.000000 3.903127 3 1 0 0.551843 -0.000000 3.312074 4 1 0 -0.964793 -0.000000 3.298671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.112000 0.000000 3 H 5.559870 0.966726 0.000000 4 H 5.572362 0.964538 1.516695 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9981391 0.9419768 0.9399461 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.0144965792 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 off. Nuclear repulsion after empirical dispersion term = 40.0138495339 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003929 0.000000 -0.011299 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69945920 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019947 -0.000000000 0.001199518 2 8 0.001725622 -0.000000000 -0.002440252 3 1 -0.001758594 0.000000000 0.001278774 4 1 0.000052920 0.000000000 -0.000038039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440252 RMS 0.001121903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151336 RMS 0.000938917 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 252 out of 501 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 R4 A1 R1 0.04745 R2 -0.00559 0.02406 R3 0.10832 -0.03296 0.64054 R4 -0.02510 0.01333 0.05362 0.59873 A1 -0.00944 -0.00058 0.08839 0.00511 0.15567 A2 -0.02417 0.02409 -0.12536 0.00074 -0.02468 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04950 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00639 0.01218 0.14005 0.57451 0.69529 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02102542D-06 EMin= 6.38560103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00843844 RMS(Int)= 0.00004238 Iteration 2 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.55001 -0.00124 0.00000 0.00000 -0.00000 11.55001 R2 10.50663 0.00004 0.00000 0.01662 0.01663 10.52326 R3 1.82685 -0.00215 0.00000 -0.00416 -0.00416 1.82269 R4 1.82271 -0.00002 0.00000 -0.00002 -0.00002 1.82270 A1 1.80648 -0.00011 0.00000 0.00015 0.00015 1.80663 A2 2.10895 0.00005 0.00000 -0.00972 -0.00971 2.09924 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.015137 0.001800 NO RMS Displacement 0.008434 0.001200 NO Predicted change in Energy=-4.505040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114244 0.000000 -2.208440 2 8 0 -0.215436 0.000000 3.902722 3 1 0 0.553226 -0.000000 3.320084 4 1 0 -0.961553 0.000000 3.291471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.112000 0.000000 3 H 5.568670 0.964526 0.000000 4 H 5.564796 0.964530 1.515049 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9277900 0.9419542 0.9399278 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 40.0241576094 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 off. Nuclear repulsion after empirical dispersion term = 40.0235106012 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003834 -0.000000 -0.000724 Rot= 1.000000 -0.000000 -0.000052 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69946371 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019581 -0.000000000 0.001198781 2 8 0.000028486 -0.000000000 -0.001202613 3 1 -0.000012356 0.000000000 0.000003133 4 1 0.000003451 0.000000000 0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202613 RMS 0.000490300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927456 RMS 0.000398557 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 252 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9107D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04730 R2 -0.00556 0.02414 R3 0.10755 -0.03290 0.63648 R4 -0.02520 0.01342 0.05301 0.59872 A1 -0.00957 -0.00050 0.08765 0.00507 0.15559 A2 -0.02400 0.02408 -0.12446 0.00087 -0.02451 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04930 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01218 0.14013 0.57421 0.69215 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.44617665D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.00014481 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.55001 -0.00093 0.00000 0.00000 0.00000 11.55001 R2 10.52326 -0.00027 -0.00000 -0.00025 -0.00025 10.52301 R3 1.82269 -0.00018 0.00000 -0.00000 0.00000 1.82269 R4 1.82270 -0.00000 0.00000 0.00000 0.00000 1.82270 A1 1.80663 -0.00000 -0.00000 0.00001 0.00001 1.80664 A2 2.09924 -0.00038 0.00000 0.00017 0.00018 2.09942 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.907063D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.112 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5687 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5124 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2776 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835052 RMS(Int)= 0.00407933 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00407930 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407930 Iteration 1 RMS(Cart)= 0.00189191 RMS(Int)= 0.00092493 Iteration 2 RMS(Cart)= 0.00042896 RMS(Int)= 0.00100277 Iteration 3 RMS(Cart)= 0.00009730 RMS(Int)= 0.00103986 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104912 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105126 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105175 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111816 0.000000 -2.217066 2 8 0 -0.213272 0.000000 3.906094 3 1 0 0.551898 -0.000000 3.315284 4 1 0 -0.964817 -0.000000 3.301527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.124000 0.000000 3 H 5.572020 0.966717 0.000000 4 H 5.584127 0.964531 1.516777 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9503074 0.9382506 0.9362356 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.9527807661 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 off. Nuclear repulsion after empirical dispersion term = 39.9521346961 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003930 0.000000 -0.011299 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69943211 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019816 -0.000000000 0.001190839 2 8 0.001725678 -0.000000000 -0.002430393 3 1 -0.001759049 0.000000000 0.001277779 4 1 0.000053187 0.000000000 -0.000038224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430393 RMS 0.001119320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002150009 RMS 0.000937227 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 253 out of 501 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 R4 A1 R1 0.04730 R2 -0.00556 0.02414 R3 0.10755 -0.03290 0.63648 R4 -0.02520 0.01342 0.05301 0.59872 A1 -0.00957 -0.00050 0.08765 0.00507 0.15559 A2 -0.02400 0.02408 -0.12446 0.00087 -0.02451 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04930 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00642 0.01218 0.14012 0.57413 0.69140 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01416018D-06 EMin= 6.42470754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00833408 RMS(Int)= 0.00004131 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.57268 -0.00123 0.00000 0.00000 -0.00000 11.57268 R2 10.52959 0.00004 0.00000 0.01643 0.01644 10.54603 R3 1.82683 -0.00215 0.00000 -0.00416 -0.00416 1.82267 R4 1.82270 -0.00002 0.00000 -0.00002 -0.00002 1.82268 A1 1.80664 -0.00012 0.00000 0.00015 0.00015 1.80679 A2 2.10891 0.00005 0.00000 -0.00959 -0.00958 2.09933 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.014962 0.001800 NO RMS Displacement 0.008330 0.001200 NO Predicted change in Energy=-4.501898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.114118 0.000000 -2.217471 2 8 0 -0.215522 0.000000 3.905690 3 1 0 0.553244 -0.000000 3.323201 4 1 0 -0.961612 0.000000 3.294418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.124000 0.000000 3 H 5.580718 0.964518 0.000000 4 H 5.576662 0.964522 1.515129 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8816444 0.9382281 0.9362175 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.9624433665 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 off. Nuclear repulsion after empirical dispersion term = 39.9617973329 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003776 -0.000000 -0.000723 Rot= 1.000000 -0.000000 -0.000052 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69943662 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019444 -0.000000000 0.001190102 2 8 0.000028437 -0.000000000 -0.001193910 3 1 -0.000012577 0.000000000 0.000003097 4 1 0.000003584 0.000000000 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193910 RMS 0.000486752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920743 RMS 0.000395668 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 253 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8422D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04716 R2 -0.00554 0.02423 R3 0.10676 -0.03286 0.63224 R4 -0.02530 0.01352 0.05236 0.59871 A1 -0.00970 -0.00041 0.08686 0.00503 0.15552 A2 -0.02382 0.02407 -0.12355 0.00102 -0.02434 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04911 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01218 0.14021 0.57379 0.68811 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.48721670D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00014938 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.57268 -0.00092 0.00000 0.00000 0.00000 11.57268 R2 10.54603 -0.00027 -0.00000 -0.00026 -0.00026 10.54577 R3 1.82267 -0.00018 0.00000 -0.00000 0.00000 1.82267 R4 1.82268 -0.00000 0.00000 0.00000 0.00000 1.82268 A1 1.80679 -0.00000 -0.00000 0.00001 0.00001 1.80679 A2 2.09933 -0.00038 0.00000 0.00018 0.00018 2.09951 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.298859D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.124 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5807 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5213 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2829 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835158 RMS(Int)= 0.00407912 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00407909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407909 Iteration 1 RMS(Cart)= 0.00189196 RMS(Int)= 0.00092479 Iteration 2 RMS(Cart)= 0.00042893 RMS(Int)= 0.00100261 Iteration 3 RMS(Cart)= 0.00009728 RMS(Int)= 0.00103969 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104894 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105108 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105157 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111694 0.000000 -2.226097 2 8 0 -0.213354 0.000000 3.909061 3 1 0 0.551916 -0.000000 3.318395 4 1 0 -0.964876 -0.000000 3.304479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.136000 0.000000 3 H 5.584063 0.966708 0.000000 4 H 5.595997 0.964524 1.516856 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9040933 0.9345464 0.9325471 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.8913130727 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 off. Nuclear repulsion after empirical dispersion term = 39.8906679631 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003928 0.000000 -0.011299 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69940521 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019705 -0.000000000 0.001182275 2 8 0.001725589 -0.000000000 -0.002420972 3 1 -0.001759123 0.000000000 0.001277152 4 1 0.000053239 0.000000000 -0.000038455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420972 RMS 0.001116799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148555 RMS 0.000935537 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 254 out of 501 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 R4 A1 R1 0.04716 R2 -0.00554 0.02423 R3 0.10676 -0.03286 0.63224 R4 -0.02530 0.01352 0.05236 0.59871 A1 -0.00970 -0.00041 0.08686 0.00503 0.15552 A2 -0.02382 0.02407 -0.12355 0.00102 -0.02434 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04911 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00647 0.01218 0.14020 0.57371 0.68738 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01143307D-06 EMin= 6.46558706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823380 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.59536 -0.00122 0.00000 0.00000 -0.00000 11.59536 R2 10.55235 0.00004 0.00000 0.01625 0.01625 10.56860 R3 1.82681 -0.00215 0.00000 -0.00416 -0.00415 1.82266 R4 1.82269 -0.00002 0.00000 -0.00002 -0.00002 1.82267 A1 1.80680 -0.00012 0.00000 0.00014 0.00014 1.80694 A2 2.10901 0.00006 0.00000 -0.00946 -0.00945 2.09956 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.014794 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-4.500804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113962 0.000000 -2.226500 2 8 0 -0.215568 0.000000 3.908658 3 1 0 0.553229 -0.000000 3.326223 4 1 0 -0.961705 -0.000000 3.297457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.136000 0.000000 3 H 5.592663 0.964510 0.000000 4 H 5.588629 0.964515 1.515207 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8366762 0.9345241 0.9325291 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.9009795671 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 off. Nuclear repulsion after empirical dispersion term = 39.9003344931 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003719 -0.000000 -0.000721 Rot= 1.000000 -0.000000 -0.000051 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69940972 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019326 -0.000000000 0.001181538 2 8 0.000028001 -0.000000000 -0.001185149 3 1 -0.000012189 0.000000000 0.000002916 4 1 0.000003514 0.000000000 0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185149 RMS 0.000483213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914100 RMS 0.000392809 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 254 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7763D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00552 0.02432 R3 0.10601 -0.03284 0.62809 R4 -0.02540 0.01361 0.05173 0.59870 A1 -0.00983 -0.00033 0.08609 0.00499 0.15544 A2 -0.02366 0.02408 -0.12267 0.00115 -0.02417 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04892 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.01218 0.14029 0.57335 0.68420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.52758401D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00014771 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.59536 -0.00091 0.00000 0.00000 0.00000 11.59536 R2 10.56860 -0.00027 -0.00000 -0.00026 -0.00026 10.56834 R3 1.82266 -0.00018 0.00000 -0.00000 0.00000 1.82266 R4 1.82267 -0.00000 0.00000 0.00000 0.00000 1.82267 A1 1.80694 -0.00000 -0.00000 0.00001 0.00001 1.80695 A2 2.09956 -0.00038 0.00000 0.00018 0.00018 2.09974 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.239219D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.136 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5927 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5299 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2957 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835252 RMS(Int)= 0.00407903 Iteration 2 RMS(Cart)= 0.00001679 RMS(Int)= 0.00407900 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407900 Iteration 1 RMS(Cart)= 0.00189209 RMS(Int)= 0.00092473 Iteration 2 RMS(Cart)= 0.00042894 RMS(Int)= 0.00100255 Iteration 3 RMS(Cart)= 0.00009728 RMS(Int)= 0.00103962 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104887 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105101 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105150 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111542 0.000000 -2.235127 2 8 0 -0.213398 0.000000 3.912030 3 1 0 0.551902 -0.000000 3.321416 4 1 0 -0.964968 -0.000000 3.307519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.148000 0.000000 3 H 5.596010 0.966700 0.000000 4 H 5.607963 0.964516 1.516934 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8593888 0.9308642 0.9288804 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.8300918412 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 off. Nuclear repulsion after empirical dispersion term = 39.8294476772 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003923 -0.000000 -0.011299 Rot= 1.000000 -0.000000 0.000051 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69937851 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019612 -0.000000000 0.001173833 2 8 0.001725381 -0.000000000 -0.002411978 3 1 -0.001758859 0.000000000 0.001276870 4 1 0.000053090 0.000000000 -0.000038726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411978 RMS 0.001114344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002146999 RMS 0.000933851 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 255 out of 501 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 R4 A1 R1 0.04703 R2 -0.00552 0.02432 R3 0.10601 -0.03284 0.62809 R4 -0.02540 0.01361 0.05173 0.59870 A1 -0.00983 -0.00033 0.08609 0.00499 0.15544 A2 -0.02366 0.02408 -0.12267 0.00115 -0.02417 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04892 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00651 0.01218 0.14028 0.57327 0.68348 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01240030D-06 EMin= 6.50581445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814296 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.61804 -0.00121 0.00000 0.00000 -0.00000 11.61804 R2 10.57493 0.00004 0.00000 0.01608 0.01608 10.59101 R3 1.82680 -0.00215 0.00000 -0.00416 -0.00415 1.82264 R4 1.82267 -0.00002 0.00000 -0.00002 -0.00002 1.82265 A1 1.80695 -0.00012 0.00000 0.00014 0.00014 1.80709 A2 2.10923 0.00006 0.00000 -0.00934 -0.00934 2.09990 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.014641 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-4.501526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113781 0.000000 -2.235529 2 8 0 -0.215581 0.000000 3.911628 3 1 0 0.553184 -0.000000 3.329164 4 1 0 -0.961829 -0.000000 3.300575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.148000 0.000000 3 H 5.604521 0.964502 0.000000 4 H 5.600682 0.964507 1.515283 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7927889 0.9308420 0.9288625 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.8397640795 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 off. Nuclear repulsion after empirical dispersion term = 39.8391199506 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003668 -0.000000 -0.000718 Rot= 1.000000 -0.000000 -0.000050 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69938302 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019224 -0.000000000 0.001173097 2 8 0.000027250 -0.000000000 -0.001176378 3 1 -0.000011291 0.000000000 0.000002624 4 1 0.000003266 0.000000000 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176378 RMS 0.000479694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907540 RMS 0.000389987 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 255 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7165D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04691 R2 -0.00550 0.02441 R3 0.10533 -0.03284 0.62428 R4 -0.02549 0.01369 0.05114 0.59869 A1 -0.00994 -0.00025 0.08537 0.00495 0.15537 A2 -0.02352 0.02408 -0.12188 0.00128 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01218 0.14036 0.57292 0.68064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56513278D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00014052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.61804 -0.00091 0.00000 0.00000 0.00000 11.61804 R2 10.59101 -0.00026 -0.00001 -0.00024 -0.00025 10.59076 R3 1.82264 -0.00017 0.00000 -0.00000 0.00000 1.82264 R4 1.82265 -0.00000 0.00000 0.00000 0.00000 1.82265 A1 1.80709 -0.00000 -0.00000 0.00001 0.00001 1.80709 A2 2.09990 -0.00038 0.00000 0.00017 0.00017 2.10007 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.796468D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.148 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6045 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5384 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3151 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835334 RMS(Int)= 0.00407905 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00407901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407901 Iteration 1 RMS(Cart)= 0.00189230 RMS(Int)= 0.00092474 Iteration 2 RMS(Cart)= 0.00042899 RMS(Int)= 0.00100256 Iteration 3 RMS(Cart)= 0.00009729 RMS(Int)= 0.00103964 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104889 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105103 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105151 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111367 0.000000 -2.244156 2 8 0 -0.213412 0.000000 3.914999 3 1 0 0.551860 -0.000000 3.324361 4 1 0 -0.965088 -0.000000 3.310633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.160000 0.000000 3 H 5.607874 0.966692 0.000000 4 H 5.620011 0.964508 1.517011 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8160473 0.9272037 0.9252352 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.7691153427 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 off. Nuclear repulsion after empirical dispersion term = 39.7684721099 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003914 0.000000 -0.011300 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69935200 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019534 -0.000000000 0.001165522 2 8 0.001725082 -0.000000000 -0.002403384 3 1 -0.001758312 0.000000000 0.001276893 4 1 0.000052764 0.000000000 -0.000039031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403384 RMS 0.001111958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145367 RMS 0.000932179 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 256 out of 501 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 R4 A1 R1 0.04691 R2 -0.00550 0.02441 R3 0.10533 -0.03284 0.62428 R4 -0.02549 0.01369 0.05114 0.59869 A1 -0.00994 -0.00025 0.08537 0.00495 0.15537 A2 -0.02352 0.02408 -0.12188 0.00128 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00654 0.01218 0.14035 0.57283 0.67993 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01646573D-06 EMin= 6.54325073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00806583 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.64071 -0.00121 0.00000 0.00000 -0.00000 11.64071 R2 10.59735 0.00004 0.00000 0.01593 0.01594 10.61329 R3 1.82678 -0.00215 0.00000 -0.00416 -0.00415 1.82263 R4 1.82266 -0.00002 0.00000 -0.00002 -0.00002 1.82264 A1 1.80709 -0.00012 0.00000 0.00014 0.00014 1.80723 A2 2.10956 0.00006 0.00000 -0.00924 -0.00924 2.10032 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.014512 0.001800 NO RMS Displacement 0.008062 0.001200 NO Predicted change in Energy=-4.503758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113580 0.000000 -2.244557 2 8 0 -0.215567 -0.000000 3.914599 3 1 0 0.553117 -0.000000 3.332041 4 1 0 -0.961977 0.000000 3.303756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.160000 0.000000 3 H 5.616309 0.964494 0.000000 4 H 5.612802 0.964498 1.515357 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7498651 0.9271816 0.9252175 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.7787946457 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 off. Nuclear repulsion after empirical dispersion term = 39.7781514476 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003623 -0.000000 -0.000716 Rot= 1.000000 -0.000000 -0.000050 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69935651 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019136 0.000000000 0.001164789 2 8 0.000026264 -0.000000000 -0.001167647 3 1 -0.000010002 0.000000000 0.000002259 4 1 0.000002874 0.000000000 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167647 RMS 0.000476209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901077 RMS 0.000387207 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 256 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6656D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04681 R2 -0.00550 0.02449 R3 0.10475 -0.03286 0.62098 R4 -0.02557 0.01377 0.05063 0.59868 A1 -0.01004 -0.00019 0.08476 0.00492 0.15531 A2 -0.02340 0.02410 -0.12120 0.00140 -0.02388 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14042 0.57252 0.67758 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59810332D-03 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00012877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.64071 -0.00090 0.00000 0.00000 0.00000 11.64071 R2 10.61329 -0.00026 -0.00001 -0.00022 -0.00023 10.61306 R3 1.82263 -0.00017 0.00000 -0.00000 0.00000 1.82263 R4 1.82264 -0.00000 0.00000 0.00000 0.00000 1.82264 A1 1.80723 -0.00000 -0.00000 0.00001 0.00001 1.80724 A2 2.10032 -0.00037 0.00000 0.00015 0.00016 2.10048 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.090575D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.16 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6163 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5468 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3397 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835409 RMS(Int)= 0.00407914 Iteration 2 RMS(Cart)= 0.00001681 RMS(Int)= 0.00407911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407911 Iteration 1 RMS(Cart)= 0.00189256 RMS(Int)= 0.00092481 Iteration 2 RMS(Cart)= 0.00042907 RMS(Int)= 0.00100264 Iteration 3 RMS(Cart)= 0.00009731 RMS(Int)= 0.00103972 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104897 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105111 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105160 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111173 0.000000 -2.253184 2 8 0 -0.213401 -0.000000 3.917969 3 1 0 0.551796 -0.000000 3.327247 4 1 0 -0.965229 0.000000 3.313806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.172000 0.000000 3 H 5.619674 0.966685 0.000000 4 H 5.632121 0.964500 1.517085 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7738924 0.9235647 0.9216115 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.7083818217 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 off. Nuclear repulsion after empirical dispersion term = 39.7077395060 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003904 -0.000000 -0.011301 Rot= 1.000000 -0.000000 0.000050 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69932567 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019469 0.000000000 0.001157348 2 8 0.001724719 0.000000000 -0.002395149 3 1 -0.001757544 -0.000000000 0.001277164 4 1 0.000052294 -0.000000000 -0.000039362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395149 RMS 0.001109640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143686 RMS 0.000930526 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 257 out of 501 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 R4 A1 R1 0.04681 R2 -0.00550 0.02449 R3 0.10475 -0.03286 0.62098 R4 -0.02557 0.01377 0.05063 0.59868 A1 -0.01004 -0.00019 0.08476 0.00492 0.15531 A2 -0.02340 0.02410 -0.12120 0.00140 -0.02388 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14042 0.57242 0.67687 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02292922D-06 EMin= 6.57614082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00800544 RMS(Int)= 0.00003802 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.66339 -0.00120 0.00000 0.00000 -0.00000 11.66339 R2 10.61964 0.00004 0.00000 0.01582 0.01583 10.63547 R3 1.82677 -0.00214 0.00000 -0.00416 -0.00416 1.82261 R4 1.82264 -0.00002 0.00000 -0.00002 -0.00002 1.82262 A1 1.80724 -0.00012 0.00000 0.00014 0.00014 1.80738 A2 2.10997 0.00006 0.00000 -0.00917 -0.00916 2.10081 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.014411 0.001800 NO RMS Displacement 0.008002 0.001200 NO Predicted change in Energy=-4.507147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113365 0.000000 -2.253584 2 8 0 -0.215535 0.000000 3.917570 3 1 0 0.553033 -0.000000 3.334872 4 1 0 -0.962140 -0.000000 3.306980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.172000 0.000000 3 H 5.628049 0.964486 0.000000 4 H 5.624970 0.964490 1.515430 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7077723 0.9235429 0.9215939 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.7180689683 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 off. Nuclear repulsion after empirical dispersion term = 39.7174266866 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003588 0.000000 -0.000713 Rot= 1.000000 0.000000 -0.000049 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69933019 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019059 -0.000000000 0.001156619 2 8 0.000025126 -0.000000000 -0.001159004 3 1 -0.000008445 0.000000000 0.000001856 4 1 0.000002378 0.000000000 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159004 RMS 0.000472770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894722 RMS 0.000384475 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 257 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6256D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04673 R2 -0.00550 0.02456 R3 0.10430 -0.03289 0.61831 R4 -0.02564 0.01383 0.05022 0.59868 A1 -0.01012 -0.00014 0.08426 0.00489 0.15526 A2 -0.02331 0.02411 -0.12067 0.00149 -0.02378 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04851 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14047 0.57218 0.67513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62519403D-03 Quartic linear search produced a step of -0.00038. Iteration 1 RMS(Cart)= 0.00011360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.66339 -0.00089 0.00000 0.00000 0.00000 11.66339 R2 10.63547 -0.00026 -0.00001 -0.00019 -0.00020 10.63527 R3 1.82261 -0.00017 0.00000 -0.00000 0.00000 1.82261 R4 1.82262 -0.00000 0.00000 0.00000 0.00000 1.82262 A1 1.80738 -0.00000 -0.00000 0.00001 0.00001 1.80738 A2 2.10081 -0.00037 0.00000 0.00013 0.00014 2.10095 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.261532D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.172 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.628 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.555 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3678 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835477 RMS(Int)= 0.00407930 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00407926 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407926 Iteration 1 RMS(Cart)= 0.00189286 RMS(Int)= 0.00092491 Iteration 2 RMS(Cart)= 0.00042917 RMS(Int)= 0.00100275 Iteration 3 RMS(Cart)= 0.00009734 RMS(Int)= 0.00103985 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104910 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105124 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105173 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110966 0.000000 -2.262212 2 8 0 -0.213372 0.000000 3.920940 3 1 0 0.551717 -0.000000 3.330090 4 1 0 -0.965385 -0.000000 3.317020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.184000 0.000000 3 H 5.631429 0.966677 0.000000 4 H 5.644276 0.964491 1.517159 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7327245 0.9199472 0.9180090 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.6478895232 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 off. Nuclear repulsion after empirical dispersion term = 39.6472481106 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003892 0.000000 -0.011303 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69929953 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019414 -0.000000000 0.001149316 2 8 0.001724316 -0.000000000 -0.002387219 3 1 -0.001756620 0.000000000 0.001277613 4 1 0.000051719 0.000000000 -0.000039710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387219 RMS 0.001107386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141979 RMS 0.000928898 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 258 out of 501 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 R4 A1 R1 0.04673 R2 -0.00550 0.02456 R3 0.10430 -0.03289 0.61831 R4 -0.02564 0.01383 0.05022 0.59868 A1 -0.01012 -0.00014 0.08426 0.00489 0.15526 A2 -0.02331 0.02411 -0.12067 0.00149 -0.02378 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04851 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00660 0.01218 0.14047 0.57208 0.67443 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03102802D-06 EMin= 6.60318517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796348 RMS(Int)= 0.00003761 Iteration 2 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.68607 -0.00120 0.00000 0.00000 -0.00000 11.68607 R2 10.64186 0.00005 0.00000 0.01574 0.01575 10.65760 R3 1.82676 -0.00214 0.00000 -0.00416 -0.00416 1.82260 R4 1.82262 -0.00002 0.00000 -0.00002 -0.00002 1.82261 A1 1.80738 -0.00012 0.00000 0.00013 0.00013 1.80752 A2 2.11044 0.00007 0.00000 -0.00911 -0.00910 2.10134 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014340 0.001800 NO RMS Displacement 0.007960 0.001200 NO Predicted change in Energy=-4.511311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.113142 0.000000 -2.262611 2 8 0 -0.215492 0.000000 3.920542 3 1 0 0.552940 -0.000000 3.337679 4 1 0 -0.962313 -0.000000 3.310228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.184000 0.000000 3 H 5.639761 0.964478 0.000000 4 H 5.637165 0.964481 1.515502 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6663648 0.9199255 0.9179915 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.6575847661 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 off. Nuclear repulsion after empirical dispersion term = 39.6569433871 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003561 -0.000000 -0.000711 Rot= 1.000000 -0.000000 -0.000049 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69930405 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018988 -0.000000000 0.001148594 2 8 0.000023914 -0.000000000 -0.001150488 3 1 -0.000006744 0.000000000 0.000001443 4 1 0.000001817 0.000000000 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150488 RMS 0.000469386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888482 RMS 0.000381794 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 258 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.5975D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04668 R2 -0.00550 0.02462 R3 0.10399 -0.03292 0.61636 R4 -0.02568 0.01387 0.04991 0.59867 A1 -0.01018 -0.00010 0.08390 0.00487 0.15523 A2 -0.02325 0.02412 -0.12028 0.00155 -0.02370 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04844 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14051 0.57192 0.67334 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64560207D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00009627 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.68607 -0.00089 0.00000 0.00000 0.00000 11.68607 R2 10.65760 -0.00026 -0.00001 -0.00016 -0.00017 10.65744 R3 1.82260 -0.00017 0.00000 -0.00000 0.00000 1.82260 R4 1.82261 -0.00000 0.00000 0.00000 0.00000 1.82261 A1 1.80752 -0.00000 -0.00000 0.00001 0.00001 1.80752 A2 2.10134 -0.00037 0.00000 0.00011 0.00012 2.10146 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-4.400743D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.184 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6398 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5631 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.398 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835542 RMS(Int)= 0.00407948 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00407944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407944 Iteration 1 RMS(Cart)= 0.00189318 RMS(Int)= 0.00092504 Iteration 2 RMS(Cart)= 0.00042928 RMS(Int)= 0.00100290 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00104000 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104926 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105140 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105189 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110752 0.000000 -2.271239 2 8 0 -0.213334 -0.000000 3.923911 3 1 0 0.551629 -0.000000 3.332910 4 1 0 -0.965549 0.000000 3.320256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.196000 0.000000 3 H 5.643158 0.966670 0.000000 4 H 5.656456 0.964483 1.517231 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6923289 0.9163508 0.9144276 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.5876367102 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 off. Nuclear repulsion after empirical dispersion term = 39.5869961871 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003878 -0.000000 -0.011304 Rot= 1.000000 -0.000000 0.000049 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69927357 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019365 0.000000000 0.001141432 2 8 0.001723894 0.000000000 -0.002379534 3 1 -0.001755607 -0.000000000 0.001278168 4 1 0.000051077 -0.000000000 -0.000040065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379534 RMS 0.001105189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002140266 RMS 0.000927296 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 259 out of 501 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 R4 A1 R1 0.04668 R2 -0.00550 0.02462 R3 0.10399 -0.03292 0.61636 R4 -0.02568 0.01387 0.04991 0.59867 A1 -0.01018 -0.00010 0.08390 0.00487 0.15523 A2 -0.02325 0.02412 -0.12028 0.00155 -0.02370 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04844 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14050 0.57182 0.67266 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03998141D-06 EMin= 6.62358040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00794038 RMS(Int)= 0.00003739 Iteration 2 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.70874 -0.00119 0.00000 0.00000 -0.00000 11.70874 R2 10.66402 0.00005 0.00000 0.01570 0.01570 10.67972 R3 1.82674 -0.00214 0.00000 -0.00416 -0.00416 1.82258 R4 1.82261 -0.00001 0.00000 -0.00002 -0.00002 1.82259 A1 1.80753 -0.00012 0.00000 0.00013 0.00013 1.80766 A2 2.11095 0.00007 0.00000 -0.00908 -0.00907 2.10188 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014302 0.001800 NO RMS Displacement 0.007937 0.001200 NO Predicted change in Energy=-4.515861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112917 0.000000 -2.271637 2 8 0 -0.215447 0.000000 3.923514 3 1 0 0.552844 -0.000000 3.340478 4 1 0 -0.962488 -0.000000 3.313483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.196000 0.000000 3 H 5.651467 0.964470 0.000000 4 H 5.649366 0.964473 1.515572 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6254890 0.9163293 0.9144103 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.5973398186 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 off. Nuclear repulsion after empirical dispersion term = 39.5966993286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003544 0.000000 -0.000709 Rot= 1.000000 0.000000 -0.000048 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69927809 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018920 -0.000000000 0.001140719 2 8 0.000022699 -0.000000000 -0.001142134 3 1 -0.000005014 0.000000000 0.000001043 4 1 0.000001235 0.000000000 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142134 RMS 0.000466066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882364 RMS 0.000379166 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 259 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5816D-02 Trust test= 1.00D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04666 R2 -0.00551 0.02466 R3 0.10382 -0.03296 0.61515 R4 -0.02572 0.01390 0.04972 0.59867 A1 -0.01021 -0.00008 0.08369 0.00486 0.15521 A2 -0.02322 0.02414 -0.12005 0.00160 -0.02365 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14053 0.57177 0.67224 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65903340D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00007809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.70874 -0.00088 0.00000 0.00000 0.00000 11.70874 R2 10.67972 -0.00026 -0.00001 -0.00013 -0.00013 10.67959 R3 1.82258 -0.00016 0.00000 -0.00000 0.00000 1.82258 R4 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 A1 1.80766 -0.00000 -0.00000 0.00001 0.00001 1.80766 A2 2.10188 -0.00037 0.00000 0.00009 0.00009 2.10197 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.758775D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.196 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6515 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5711 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4286 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835605 RMS(Int)= 0.00407968 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00407964 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407964 Iteration 1 RMS(Cart)= 0.00189351 RMS(Int)= 0.00092517 Iteration 2 RMS(Cart)= 0.00042940 RMS(Int)= 0.00100305 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00104016 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104942 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105157 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105205 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110536 0.000000 -2.280266 2 8 0 -0.213294 0.000000 3.926883 3 1 0 0.551538 -0.000000 3.335724 4 1 0 -0.965715 0.000000 3.323497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.208000 0.000000 3 H 5.654882 0.966663 0.000000 4 H 5.668642 0.964475 1.517303 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6524853 0.9127755 0.9108671 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.5276216710 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 off. Nuclear repulsion after empirical dispersion term = 39.5269820239 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003864 -0.000000 -0.011306 Rot= 1.000000 -0.000000 0.000048 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69924778 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019317 -0.000000000 0.001133698 2 8 0.001723470 -0.000000000 -0.002372032 3 1 -0.001754565 0.000000000 0.001278753 4 1 0.000050413 0.000000000 -0.000040419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372032 RMS 0.001103042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138566 RMS 0.000925724 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 260 out of 501 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 R4 A1 R1 0.04666 R2 -0.00551 0.02466 R3 0.10382 -0.03296 0.61515 R4 -0.02572 0.01390 0.04972 0.59867 A1 -0.01021 -0.00008 0.08369 0.00486 0.15521 A2 -0.02322 0.02414 -0.12005 0.00160 -0.02365 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14052 0.57166 0.67156 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04903842D-06 EMin= 6.63702952D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00793527 RMS(Int)= 0.00003734 Iteration 2 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.73142 -0.00119 0.00000 0.00000 -0.00000 11.73142 R2 10.68618 0.00005 0.00000 0.01568 0.01569 10.70187 R3 1.82673 -0.00214 0.00000 -0.00416 -0.00416 1.82257 R4 1.82259 -0.00001 0.00000 -0.00002 -0.00002 1.82257 A1 1.80767 -0.00011 0.00000 0.00013 0.00013 1.80780 A2 2.11146 0.00007 0.00000 -0.00907 -0.00907 2.10239 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014294 0.001800 NO RMS Displacement 0.007931 0.001200 NO Predicted change in Energy=-4.520424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112695 -0.000000 -2.280663 2 8 0 -0.215406 -0.000000 3.926487 3 1 0 0.552752 0.000000 3.343288 4 1 0 -0.962658 0.000000 3.316727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.208000 0.000000 3 H 5.663184 0.964462 0.000000 4 H 5.661556 0.964465 1.515642 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5849906 0.9127542 0.9108499 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.5373319955 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 off. Nuclear repulsion after empirical dispersion term = 39.5366923811 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003536 -0.000000 -0.000707 Rot= 1.000000 -0.000000 -0.000048 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69925231 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018853 0.000000000 0.001132998 2 8 0.000021544 0.000000000 -0.001133969 3 1 -0.000003361 -0.000000000 0.000000674 4 1 0.000000670 -0.000000000 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133969 RMS 0.000462818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876372 RMS 0.000376594 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 260 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5773D-02 Trust test= 1.00D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04666 R2 -0.00552 0.02468 R3 0.10378 -0.03299 0.61466 R4 -0.02573 0.01392 0.04963 0.59867 A1 -0.01022 -0.00008 0.08361 0.00485 0.15520 A2 -0.02321 0.02415 -0.11996 0.00162 -0.02364 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14054 0.57171 0.67178 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66567880D-03 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.00006032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.73142 -0.00088 0.00000 0.00000 0.00000 11.73142 R2 10.70187 -0.00025 -0.00001 -0.00010 -0.00010 10.70176 R3 1.82257 -0.00016 0.00000 -0.00000 0.00000 1.82257 R4 1.82257 -0.00000 0.00000 0.00000 0.00000 1.82258 A1 1.80780 -0.00000 -0.00000 0.00001 0.00001 1.80780 A2 2.10239 -0.00037 0.00000 0.00007 0.00007 2.10246 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.320376D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.208 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6632 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.579 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4583 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835670 RMS(Int)= 0.00407986 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00407982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407982 Iteration 1 RMS(Cart)= 0.00189382 RMS(Int)= 0.00092530 Iteration 2 RMS(Cart)= 0.00042951 RMS(Int)= 0.00100319 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00104031 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104958 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105172 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105221 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110323 0.000000 -2.289293 2 8 0 -0.213258 0.000000 3.929855 3 1 0 0.551451 -0.000000 3.338548 4 1 0 -0.965877 -0.000000 3.326728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.220000 0.000000 3 H 5.666616 0.966656 0.000000 4 H 5.680816 0.964467 1.517374 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6129805 0.9092211 0.9073273 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.4678427240 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 off. Nuclear repulsion after empirical dispersion term = 39.4672039397 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003851 0.000000 -0.011307 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69922216 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019269 -0.000000000 0.001126118 2 8 0.001723061 -0.000000000 -0.002364656 3 1 -0.001753556 0.000000000 0.001279301 4 1 0.000049764 0.000000000 -0.000040763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364656 RMS 0.001100937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136898 RMS 0.000924186 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 261 out of 501 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 R4 A1 R1 0.04666 R2 -0.00552 0.02468 R3 0.10378 -0.03299 0.61466 R4 -0.02573 0.01392 0.04963 0.59867 A1 -0.01022 -0.00008 0.08361 0.00485 0.15520 A2 -0.02321 0.02415 -0.11996 0.00162 -0.02364 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14053 0.57160 0.67110 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05752480D-06 EMin= 6.64371837D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00794623 RMS(Int)= 0.00003746 Iteration 2 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.75410 -0.00118 0.00000 0.00000 -0.00000 11.75410 R2 10.70835 0.00005 0.00000 0.01570 0.01570 10.72406 R3 1.82672 -0.00214 0.00000 -0.00416 -0.00416 1.82256 R4 1.82258 -0.00001 0.00000 -0.00002 -0.00002 1.82256 A1 1.80780 -0.00011 0.00000 0.00013 0.00013 1.80793 A2 2.11196 0.00007 0.00000 -0.00909 -0.00908 2.10288 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.014313 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy=-4.524669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112481 -0.000000 -2.289689 2 8 0 -0.215376 -0.000000 3.929459 3 1 0 0.552668 0.000000 3.346122 4 1 0 -0.962818 0.000000 3.319946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.220000 0.000000 3 H 5.674927 0.964455 0.000000 4 H 5.673719 0.964457 1.515712 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.5447262 0.9092000 0.9073103 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.4775592873 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 off. Nuclear repulsion after empirical dispersion term = 39.4769205353 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003537 -0.000000 -0.000706 Rot= 1.000000 -0.000000 -0.000047 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69922670 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018782 0.000000000 0.001125434 2 8 0.000020501 0.000000000 -0.001126017 3 1 -0.000001877 -0.000000000 0.000000353 4 1 0.000000158 -0.000000000 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126017 RMS 0.000459646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870507 RMS 0.000374077 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 261 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5835D-02 Trust test= 1.00D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04668 R2 -0.00553 0.02469 R3 0.10385 -0.03302 0.61481 R4 -0.02573 0.01391 0.04965 0.59867 A1 -0.01021 -0.00008 0.08367 0.00485 0.15521 A2 -0.02323 0.02415 -0.12000 0.00161 -0.02365 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14053 0.57174 0.67191 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66615208D-03 Quartic linear search produced a step of -0.00038. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.75410 -0.00087 0.00000 0.00000 0.00000 11.75410 R2 10.72406 -0.00025 -0.00001 -0.00007 -0.00007 10.72398 R3 1.82256 -0.00016 0.00000 -0.00000 0.00000 1.82256 R4 1.82256 -0.00000 0.00000 0.00000 0.00000 1.82256 A1 1.80793 0.00000 -0.00000 0.00001 0.00001 1.80794 A2 2.10288 -0.00036 0.00000 0.00005 0.00005 2.10293 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.218661D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.22 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6749 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5869 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4861 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835736 RMS(Int)= 0.00408001 Iteration 2 RMS(Cart)= 0.00001685 RMS(Int)= 0.00407997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407997 Iteration 1 RMS(Cart)= 0.00189411 RMS(Int)= 0.00092540 Iteration 2 RMS(Cart)= 0.00042961 RMS(Int)= 0.00100330 Iteration 3 RMS(Cart)= 0.00009748 RMS(Int)= 0.00104044 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104970 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105185 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105234 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110117 0.000000 -2.298320 2 8 0 -0.213232 -0.000000 3.932827 3 1 0 0.551372 -0.000000 3.341395 4 1 0 -0.966029 0.000000 3.329936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.232000 0.000000 3 H 5.678375 0.966650 0.000000 4 H 5.692965 0.964459 1.517444 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5736240 0.9056875 0.9038082 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.4082982338 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 off. Nuclear repulsion after empirical dispersion term = 39.4076602994 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003838 0.000000 -0.011308 Rot= 1.000000 0.000000 0.000047 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69919672 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019216 0.000000000 0.001118695 2 8 0.001722681 0.000000000 -0.002357359 3 1 -0.001752632 -0.000000000 0.001279757 4 1 0.000049167 -0.000000000 -0.000041093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357359 RMS 0.001098871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002135279 RMS 0.000922684 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 262 out of 501 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 R4 A1 R1 0.04668 R2 -0.00553 0.02469 R3 0.10385 -0.03302 0.61481 R4 -0.02573 0.01391 0.04965 0.59867 A1 -0.01021 -0.00008 0.08367 0.00485 0.15521 A2 -0.02323 0.02415 -0.12000 0.00161 -0.02365 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14052 0.57164 0.67123 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06488316D-06 EMin= 6.64425450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00797046 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.77677 -0.00117 0.00000 0.00000 -0.00000 11.77677 R2 10.73057 0.00005 0.00000 0.01574 0.01575 10.74632 R3 1.82670 -0.00214 0.00000 -0.00416 -0.00416 1.82254 R4 1.82256 -0.00001 0.00000 -0.00002 -0.00002 1.82254 A1 1.80794 -0.00011 0.00000 0.00013 0.00013 1.80807 A2 2.11242 0.00007 0.00000 -0.00911 -0.00911 2.10331 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014355 0.001800 NO RMS Displacement 0.007967 0.001200 NO Predicted change in Energy=-4.528323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112278 0.000000 -2.298716 2 8 0 -0.215360 -0.000000 3.932432 3 1 0 0.552596 -0.000000 3.348991 4 1 0 -0.962965 0.000000 3.323131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.232000 0.000000 3 H 5.686708 0.964447 0.000000 4 H 5.685844 0.964449 1.515782 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5045756 0.9056665 0.9037913 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.4180198356 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 off. Nuclear repulsion after empirical dispersion term = 39.4173819330 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003544 -0.000000 -0.000705 Rot= 1.000000 -0.000000 -0.000047 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69920126 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018705 0.000000000 0.001118028 2 8 0.000019612 0.000000000 -0.001118294 3 1 -0.000000633 -0.000000000 0.000000090 4 1 -0.000000275 -0.000000000 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118294 RMS 0.000456555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864773 RMS 0.000371615 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 262 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.5982D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04671 R2 -0.00555 0.02468 R3 0.10402 -0.03305 0.61553 R4 -0.02571 0.01390 0.04974 0.59867 A1 -0.01018 -0.00010 0.08383 0.00486 0.15522 A2 -0.02326 0.02416 -0.12014 0.00159 -0.02369 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04842 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14051 0.57186 0.67254 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66139098D-03 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.77677 -0.00086 0.00000 0.00000 0.00000 11.77677 R2 10.74632 -0.00025 -0.00001 -0.00004 -0.00005 10.74627 R3 1.82254 -0.00016 0.00000 -0.00000 0.00000 1.82254 R4 1.82254 0.00000 0.00000 0.00000 0.00000 1.82255 A1 1.80807 0.00000 -0.00000 0.00001 0.00001 1.80808 A2 2.10331 -0.00036 0.00000 0.00003 0.00003 2.10335 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.459579D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.232 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6867 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5947 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5109 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835807 RMS(Int)= 0.00408012 Iteration 2 RMS(Cart)= 0.00001686 RMS(Int)= 0.00408008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408008 Iteration 1 RMS(Cart)= 0.00189437 RMS(Int)= 0.00092548 Iteration 2 RMS(Cart)= 0.00042969 RMS(Int)= 0.00100338 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00104052 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104980 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105194 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105243 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109922 0.000000 -2.307346 2 8 0 -0.213220 0.000000 3.935799 3 1 0 0.551304 -0.000000 3.344274 4 1 0 -0.966169 0.000000 3.333111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.244000 0.000000 3 H 5.690170 0.966643 0.000000 4 H 5.705079 0.964451 1.517514 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5342642 0.9021744 0.9003095 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.3489866328 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 off. Nuclear repulsion after empirical dispersion term = 39.3483495356 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003827 0.000000 -0.011309 Rot= 1.000000 0.000000 0.000047 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69917144 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019157 -0.000000000 0.001111429 2 8 0.001722343 -0.000000000 -0.002350104 3 1 -0.001751834 0.000000000 0.001280079 4 1 0.000048648 0.000000000 -0.000041404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350104 RMS 0.001096840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133726 RMS 0.000921222 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 263 out of 501 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 R4 A1 R1 0.04671 R2 -0.00555 0.02468 R3 0.10402 -0.03305 0.61553 R4 -0.02571 0.01390 0.04974 0.59867 A1 -0.01018 -0.00010 0.08383 0.00486 0.15522 A2 -0.02326 0.02416 -0.12014 0.00159 -0.02369 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04842 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14050 0.57176 0.67186 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07069810D-06 EMin= 6.63956891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00800467 RMS(Int)= 0.00003804 Iteration 2 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.79945 -0.00117 0.00000 0.00000 -0.00000 11.79945 R2 10.75286 0.00006 0.00000 0.01580 0.01581 10.76867 R3 1.82669 -0.00213 0.00000 -0.00417 -0.00416 1.82253 R4 1.82255 -0.00001 0.00000 -0.00002 -0.00002 1.82253 A1 1.80808 -0.00011 0.00000 0.00013 0.00013 1.80821 A2 2.11284 0.00008 0.00000 -0.00916 -0.00915 2.10369 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014413 0.001800 NO RMS Displacement 0.008001 0.001200 NO Predicted change in Energy=-4.531186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.112088 0.000000 -2.307742 2 8 0 -0.215361 0.000000 3.935404 3 1 0 0.552538 -0.000000 3.351901 4 1 0 -0.963097 0.000000 3.326274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.244000 0.000000 3 H 5.698534 0.964440 0.000000 4 H 5.697925 0.964442 1.515851 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4644537 0.9021535 0.9002927 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.3587119627 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 off. Nuclear repulsion after empirical dispersion term = 39.3580748968 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003556 -0.000000 -0.000704 Rot= 1.000000 -0.000000 -0.000046 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69917598 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018621 -0.000000000 0.001110781 2 8 0.000018904 -0.000000000 -0.001110811 3 1 0.000000326 0.000000000 -0.000000106 4 1 -0.000000609 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110811 RMS 0.000453545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859168 RMS 0.000369208 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 263 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6194D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04676 R2 -0.00556 0.02466 R3 0.10427 -0.03307 0.61667 R4 -0.02569 0.01388 0.04990 0.59867 A1 -0.01014 -0.00013 0.08408 0.00487 0.15525 A2 -0.02331 0.02416 -0.12036 0.00156 -0.02374 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04846 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14048 0.57204 0.67356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65253571D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.79945 -0.00086 0.00000 0.00000 0.00000 11.79945 R2 10.76867 -0.00025 -0.00001 -0.00002 -0.00003 10.76864 R3 1.82253 -0.00016 0.00000 -0.00000 0.00000 1.82253 R4 1.82253 0.00000 0.00000 0.00000 0.00000 1.82253 A1 1.80821 0.00000 -0.00000 0.00001 0.00001 1.80821 A2 2.10369 -0.00036 0.00000 0.00002 0.00002 2.10371 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.596650D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.244 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6985 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6025 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5324 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835883 RMS(Int)= 0.00408017 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00408014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408014 Iteration 1 RMS(Cart)= 0.00189460 RMS(Int)= 0.00092551 Iteration 2 RMS(Cart)= 0.00042975 RMS(Int)= 0.00100343 Iteration 3 RMS(Cart)= 0.00009752 RMS(Int)= 0.00104057 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104984 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105199 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105248 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109739 -0.000000 -2.316373 2 8 0 -0.213223 -0.000000 3.938771 3 1 0 0.551250 0.000000 3.347193 4 1 0 -0.966295 0.000000 3.336247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.256000 0.000000 3 H 5.702007 0.966636 0.000000 4 H 5.717150 0.964444 1.517584 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4947987 0.8986817 0.8968310 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.2899064408 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 off. Nuclear repulsion after empirical dispersion term = 39.2892701681 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003817 -0.000000 -0.011310 Rot= 1.000000 -0.000000 0.000046 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69914633 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019089 0.000000000 0.001104322 2 8 0.001722056 0.000000000 -0.002342869 3 1 -0.001751191 -0.000000000 0.001280241 4 1 0.000048225 -0.000000000 -0.000041694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342869 RMS 0.001094842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132249 RMS 0.000919802 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 264 out of 501 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 R4 A1 R1 0.04676 R2 -0.00556 0.02466 R3 0.10427 -0.03307 0.61667 R4 -0.02569 0.01388 0.04990 0.59867 A1 -0.01014 -0.00013 0.08408 0.00487 0.15525 A2 -0.02331 0.02416 -0.12036 0.00156 -0.02374 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04846 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14047 0.57193 0.67288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07469730D-06 EMin= 6.63079535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00804535 RMS(Int)= 0.00003845 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.82213 -0.00116 0.00000 0.00000 -0.00000 11.82213 R2 10.77523 0.00006 0.00000 0.01587 0.01588 10.79111 R3 1.82668 -0.00213 0.00000 -0.00417 -0.00416 1.82251 R4 1.82253 -0.00001 0.00000 -0.00002 -0.00002 1.82252 A1 1.80821 -0.00011 0.00000 0.00013 0.00013 1.80834 A2 2.11320 0.00008 0.00000 -0.00921 -0.00920 2.10400 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014483 0.001800 NO RMS Displacement 0.008041 0.001200 NO Predicted change in Energy=-4.533128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111911 0.000000 -2.316768 2 8 0 -0.215381 0.000000 3.938376 3 1 0 0.552496 -0.000000 3.354857 4 1 0 -0.963211 0.000000 3.329373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.256000 0.000000 3 H 5.710408 0.964433 0.000000 4 H 5.709957 0.964435 1.515921 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4243145 0.8986610 0.8968143 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.2996341749 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 off. Nuclear repulsion after empirical dispersion term = 39.2989979332 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003572 0.000000 -0.000703 Rot= 1.000000 0.000000 -0.000046 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69915087 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018528 -0.000000000 0.001103692 2 8 0.000018387 -0.000000000 -0.001103568 3 1 0.000000978 0.000000000 -0.000000233 4 1 -0.000000837 0.000000000 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103692 RMS 0.000450618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853692 RMS 0.000366856 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 264 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6448D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04682 R2 -0.00557 0.02463 R3 0.10456 -0.03308 0.61813 R4 -0.02565 0.01384 0.05010 0.59867 A1 -0.01008 -0.00017 0.08438 0.00488 0.15528 A2 -0.02337 0.02415 -0.12064 0.00151 -0.02380 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04851 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14044 0.57225 0.67487 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64080524D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.82213 -0.00085 0.00000 0.00000 0.00000 11.82213 R2 10.79111 -0.00025 -0.00000 -0.00001 -0.00001 10.79109 R3 1.82251 -0.00015 0.00000 -0.00000 0.00000 1.82251 R4 1.82252 0.00000 0.00000 0.00000 0.00000 1.82252 A1 1.80834 0.00000 -0.00000 0.00001 0.00001 1.80835 A2 2.10400 -0.00036 0.00000 0.00001 0.00001 2.10401 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.672133D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.256 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7104 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6103 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5501 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835963 RMS(Int)= 0.00408017 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00408014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408014 Iteration 1 RMS(Cart)= 0.00189478 RMS(Int)= 0.00092551 Iteration 2 RMS(Cart)= 0.00042979 RMS(Int)= 0.00100343 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00104057 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104984 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105199 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105248 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109569 0.000000 -2.325399 2 8 0 -0.213245 0.000000 3.941743 3 1 0 0.551211 -0.000000 3.350153 4 1 0 -0.966405 -0.000000 3.339341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.268000 0.000000 3 H 5.713889 0.966629 0.000000 4 H 5.729176 0.964437 1.517654 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4551788 0.8952092 0.8933726 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.2310562684 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 off. Nuclear repulsion after empirical dispersion term = 39.2304208080 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003809 0.000000 -0.011311 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69912138 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000019012 -0.000000000 0.001097368 2 8 0.001721822 -0.000000000 -0.002335638 3 1 -0.001750713 0.000000000 0.001280230 4 1 0.000047903 0.000000000 -0.000041960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335638 RMS 0.001092874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002130851 RMS 0.000918424 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 265 out of 501 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 R4 A1 R1 0.04682 R2 -0.00557 0.02463 R3 0.10456 -0.03308 0.61813 R4 -0.02565 0.01384 0.05010 0.59867 A1 -0.01008 -0.00017 0.08438 0.00488 0.15528 A2 -0.02337 0.02415 -0.12064 0.00151 -0.02380 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04851 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14043 0.57215 0.67419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07673316D-06 EMin= 6.61914716D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00808905 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.84480 -0.00116 0.00000 0.00000 -0.00000 11.84480 R2 10.79769 0.00006 0.00000 0.01595 0.01595 10.81364 R3 1.82666 -0.00213 0.00000 -0.00417 -0.00416 1.82250 R4 1.82252 -0.00001 0.00000 -0.00002 -0.00002 1.82250 A1 1.80835 -0.00011 0.00000 0.00013 0.00013 1.80848 A2 2.11350 0.00008 0.00000 -0.00926 -0.00925 2.10424 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014558 0.001800 NO RMS Displacement 0.008085 0.001200 NO Predicted change in Energy=-4.534084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111749 -0.000000 -2.325794 2 8 0 -0.215420 -0.000000 3.941348 3 1 0 0.552470 0.000000 3.357857 4 1 0 -0.963308 0.000000 3.332427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.268000 0.000000 3 H 5.722331 0.964426 0.000000 4 H 5.721941 0.964428 1.515991 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3841487 0.8951887 0.8933561 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.2407851409 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 off. Nuclear repulsion after empirical dispersion term = 39.2401497110 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003589 -0.000000 -0.000702 Rot= 1.000000 -0.000000 -0.000045 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69912592 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018427 0.000000000 0.001096756 2 8 0.000018058 0.000000000 -0.001096559 3 1 0.000001328 -0.000000000 -0.000000291 4 1 -0.000000959 -0.000000000 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096756 RMS 0.000447771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848343 RMS 0.000364556 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 265 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6721D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04688 R2 -0.00558 0.02459 R3 0.10488 -0.03309 0.61977 R4 -0.02562 0.01381 0.05033 0.59868 A1 -0.01003 -0.00021 0.08472 0.00490 0.15531 A2 -0.02343 0.02415 -0.12095 0.00146 -0.02388 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04857 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14040 0.57249 0.67635 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62739508D-03 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.84480 -0.00085 0.00000 0.00000 0.00000 11.84480 R2 10.81364 -0.00025 -0.00000 -0.00000 -0.00000 10.81363 R3 1.82250 -0.00015 0.00000 -0.00000 0.00000 1.82250 R4 1.82250 0.00000 0.00000 0.00000 0.00000 1.82251 A1 1.80848 0.00000 -0.00000 0.00001 0.00001 1.80848 A2 2.10424 -0.00036 0.00000 0.00000 0.00000 2.10425 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.718181D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.268 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7223 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.618 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5643 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836049 RMS(Int)= 0.00408012 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00408008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00408008 Iteration 1 RMS(Cart)= 0.00189492 RMS(Int)= 0.00092547 Iteration 2 RMS(Cart)= 0.00042981 RMS(Int)= 0.00100338 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00104052 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104979 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105194 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105243 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109412 -0.000000 -2.334426 2 8 0 -0.213283 -0.000000 3.944715 3 1 0 0.551187 0.000000 3.353156 4 1 0 -0.966499 0.000000 3.342393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.280000 0.000000 3 H 5.725816 0.966622 0.000000 4 H 5.741156 0.964430 1.517724 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4154016 0.8917569 0.8899343 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.1724347974 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 off. Nuclear repulsion after empirical dispersion term = 39.1718001372 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003802 -0.000000 -0.011312 Rot= 1.000000 -0.000000 0.000045 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69909658 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018925 0.000000000 0.001090565 2 8 0.001721642 0.000000000 -0.002328411 3 1 -0.001750396 -0.000000000 0.001280048 4 1 0.000047680 -0.000000000 -0.000042201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328411 RMS 0.001090936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129531 RMS 0.000917085 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 266 out of 501 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 R4 A1 R1 0.04688 R2 -0.00558 0.02459 R3 0.10488 -0.03309 0.61977 R4 -0.02562 0.01381 0.05033 0.59868 A1 -0.01003 -0.00021 0.08472 0.00490 0.15531 A2 -0.02343 0.02415 -0.12095 0.00146 -0.02388 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04857 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00661 0.01218 0.14040 0.57239 0.67566 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07677361D-06 EMin= 6.60581529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00813265 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.86748 -0.00115 0.00000 0.00000 -0.00000 11.86748 R2 10.82022 0.00006 0.00000 0.01602 0.01603 10.83625 R3 1.82665 -0.00213 0.00000 -0.00416 -0.00416 1.82249 R4 1.82251 -0.00001 0.00000 -0.00002 -0.00002 1.82249 A1 1.80848 -0.00011 0.00000 0.00013 0.00013 1.80861 A2 2.11374 0.00008 0.00000 -0.00931 -0.00931 2.10443 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014632 0.001800 NO RMS Displacement 0.008128 0.001200 NO Predicted change in Energy=-4.534043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111600 -0.000000 -2.334820 2 8 0 -0.215477 -0.000000 3.944320 3 1 0 0.552458 0.000000 3.360899 4 1 0 -0.963389 0.000000 3.335439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.280000 0.000000 3 H 5.734299 0.964419 0.000000 4 H 5.733880 0.964421 1.516061 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.3439776 0.8917365 0.8899178 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.1821636600 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 off. Nuclear repulsion after empirical dispersion term = 39.1815290297 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003606 -0.000000 -0.000702 Rot= 1.000000 -0.000000 -0.000045 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69910112 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018317 0.000000000 0.001089969 2 8 0.000017903 0.000000000 -0.001089771 3 1 0.000001397 -0.000000000 -0.000000287 4 1 -0.000000983 -0.000000000 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089969 RMS 0.000444999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843116 RMS 0.000362307 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 266 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6994D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04694 R2 -0.00559 0.02455 R3 0.10520 -0.03309 0.62147 R4 -0.02558 0.01378 0.05057 0.59868 A1 -0.00997 -0.00025 0.08507 0.00491 0.15535 A2 -0.02350 0.02414 -0.12126 0.00141 -0.02395 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01218 0.14036 0.57272 0.67789 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.61340842D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.86748 -0.00084 0.00000 0.00000 0.00000 11.86748 R2 10.83625 -0.00024 -0.00000 0.00000 -0.00000 10.83625 R3 1.82249 -0.00015 0.00000 -0.00000 0.00000 1.82249 R4 1.82249 0.00000 0.00000 0.00000 0.00000 1.82249 A1 1.80861 0.00000 -0.00000 0.00001 0.00001 1.80862 A2 2.10443 -0.00035 0.00000 -0.00000 0.00000 2.10443 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.752028D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.28 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7343 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6257 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5749 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836139 RMS(Int)= 0.00408001 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00407997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407997 Iteration 1 RMS(Cart)= 0.00189502 RMS(Int)= 0.00092540 Iteration 2 RMS(Cart)= 0.00042981 RMS(Int)= 0.00100330 Iteration 3 RMS(Cart)= 0.00009752 RMS(Int)= 0.00104043 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104970 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105185 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105233 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109267 -0.000000 -2.343452 2 8 0 -0.213339 -0.000000 3.947687 3 1 0 0.551177 0.000000 3.356198 4 1 0 -0.966578 0.000000 3.345406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.292000 0.000000 3 H 5.737786 0.966614 0.000000 4 H 5.753093 0.964423 1.517793 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3754986 0.8883245 0.8865157 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.1140407490 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 off. Nuclear repulsion after empirical dispersion term = 39.1134068770 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003797 -0.000000 -0.011312 Rot= 1.000000 -0.000000 0.000045 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69907193 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018829 0.000000000 0.001083902 2 8 0.001721513 0.000000000 -0.002321192 3 1 -0.001750230 -0.000000000 0.001279706 4 1 0.000047546 -0.000000000 -0.000042416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321192 RMS 0.001089027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128283 RMS 0.000915785 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 267 out of 501 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 R4 A1 R1 0.04694 R2 -0.00559 0.02455 R3 0.10520 -0.03309 0.62147 R4 -0.02558 0.01378 0.05057 0.59868 A1 -0.00997 -0.00025 0.08507 0.00491 0.15535 A2 -0.02350 0.02414 -0.12126 0.00141 -0.02395 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00659 0.01218 0.14036 0.57263 0.67719 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07490179D-06 EMin= 6.59189934D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817351 RMS(Int)= 0.00003976 Iteration 2 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.89016 -0.00115 0.00000 0.00000 -0.00000 11.89016 R2 10.84284 0.00006 0.00000 0.01610 0.01610 10.85895 R3 1.82664 -0.00213 0.00000 -0.00416 -0.00416 1.82248 R4 1.82250 -0.00001 0.00000 -0.00002 -0.00002 1.82248 A1 1.80862 -0.00011 0.00000 0.00013 0.00013 1.80874 A2 2.11392 0.00008 0.00000 -0.00937 -0.00936 2.10456 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014702 0.001800 NO RMS Displacement 0.008169 0.001200 NO Predicted change in Energy=-4.533052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111463 -0.000000 -2.343847 2 8 0 -0.215549 -0.000000 3.947292 3 1 0 0.552459 0.000000 3.363978 4 1 0 -0.963455 0.000000 3.338415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.292000 0.000000 3 H 5.746307 0.964413 0.000000 4 H 5.745780 0.964415 1.516130 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.3038445 0.8883042 0.8864993 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.1237686264 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 off. Nuclear repulsion after empirical dispersion term = 39.1231347839 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003622 0.000000 -0.000701 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69907648 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018200 0.000000000 0.001083323 2 8 0.000017901 0.000000000 -0.001083189 3 1 0.000001220 -0.000000000 -0.000000227 4 1 -0.000000921 -0.000000000 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083323 RMS 0.000442299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838004 RMS 0.000360106 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 267 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7250D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04699 R2 -0.00560 0.02451 R3 0.10551 -0.03309 0.62313 R4 -0.02555 0.01374 0.05079 0.59868 A1 -0.00992 -0.00028 0.08540 0.00493 0.15538 A2 -0.02355 0.02413 -0.12157 0.00136 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04868 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14033 0.57295 0.67939 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59981601D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.89016 -0.00084 0.00000 0.00000 0.00000 11.89016 R2 10.85895 -0.00024 -0.00000 0.00000 -0.00000 10.85895 R3 1.82248 -0.00015 0.00000 -0.00000 0.00000 1.82248 R4 1.82248 0.00000 0.00000 0.00000 0.00000 1.82248 A1 1.80874 0.00000 -0.00000 0.00001 0.00001 1.80875 A2 2.10456 -0.00035 0.00000 -0.00000 0.00000 2.10456 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.778434D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.292 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7463 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6334 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5826 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836234 RMS(Int)= 0.00407985 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00407981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407981 Iteration 1 RMS(Cart)= 0.00189509 RMS(Int)= 0.00092529 Iteration 2 RMS(Cart)= 0.00042980 RMS(Int)= 0.00100318 Iteration 3 RMS(Cart)= 0.00009751 RMS(Int)= 0.00104030 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104957 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105171 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105220 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109133 -0.000000 -2.352478 2 8 0 -0.213409 -0.000000 3.950659 3 1 0 0.551179 0.000000 3.359274 4 1 0 -0.966644 0.000000 3.348383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.304000 0.000000 3 H 5.749794 0.966607 0.000000 4 H 5.764993 0.964417 1.517862 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3355230 0.8849119 0.8831168 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.0558728607 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 off. Nuclear repulsion after empirical dispersion term = 39.0552397654 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003793 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000044 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69904744 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018723 0.000000000 0.001077372 2 8 0.001721431 0.000000000 -0.002313994 3 1 -0.001750198 -0.000000000 0.001279226 4 1 0.000047489 -0.000000000 -0.000042605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313994 RMS 0.001087147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127103 RMS 0.000914520 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 268 out of 501 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 R4 A1 R1 0.04699 R2 -0.00560 0.02451 R3 0.10551 -0.03309 0.62313 R4 -0.02555 0.01374 0.05079 0.59868 A1 -0.00992 -0.00028 0.08540 0.00493 0.15538 A2 -0.02355 0.02413 -0.12157 0.00136 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04868 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14032 0.57286 0.67869 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07130996D-06 EMin= 6.57836732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820950 RMS(Int)= 0.00004013 Iteration 2 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.91283 -0.00114 0.00000 0.00000 -0.00000 11.91283 R2 10.86554 0.00006 0.00000 0.01616 0.01617 10.88170 R3 1.82662 -0.00213 0.00000 -0.00416 -0.00416 1.82246 R4 1.82248 -0.00001 0.00000 -0.00001 -0.00001 1.82247 A1 1.80875 -0.00011 0.00000 0.00012 0.00012 1.80888 A2 2.11405 0.00009 0.00000 -0.00941 -0.00940 2.10465 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014764 0.001800 NO RMS Displacement 0.008205 0.001200 NO Predicted change in Energy=-4.531212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111334 0.000000 -2.352873 2 8 0 -0.215633 0.000000 3.950264 3 1 0 0.552471 -0.000000 3.367087 4 1 0 -0.963510 -0.000000 3.341360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.304000 0.000000 3 H 5.758348 0.964407 0.000000 4 H 5.757646 0.964409 1.516200 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.2638041 0.8848917 0.8831005 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.0655989942 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 off. Nuclear repulsion after empirical dispersion term = 39.0649659279 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003635 0.000000 -0.000701 Rot= 1.000000 0.000000 -0.000044 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69905198 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018077 -0.000000000 0.001076808 2 8 0.000018027 -0.000000000 -0.001076790 3 1 0.000000841 0.000000000 -0.000000121 4 1 -0.000000791 0.000000000 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076808 RMS 0.000439663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832999 RMS 0.000357950 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 268 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7474D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00560 0.02447 R3 0.10578 -0.03309 0.62464 R4 -0.02551 0.01371 0.05099 0.59868 A1 -0.00987 -0.00031 0.08569 0.00494 0.15541 A2 -0.02360 0.02412 -0.12184 0.00132 -0.02408 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04872 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14029 0.57315 0.68076 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.58743362D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.91283 -0.00083 0.00000 0.00000 0.00000 11.91283 R2 10.88170 -0.00024 -0.00000 -0.00000 -0.00001 10.88170 R3 1.82246 -0.00015 0.00000 -0.00000 0.00000 1.82246 R4 1.82247 0.00000 0.00000 0.00000 0.00000 1.82247 A1 1.80888 0.00000 -0.00000 0.00001 0.00001 1.80888 A2 2.10465 -0.00035 0.00000 0.00000 0.00000 2.10466 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.792902D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.304 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7583 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.641 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5877 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836332 RMS(Int)= 0.00407966 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00407962 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407962 Iteration 1 RMS(Cart)= 0.00189514 RMS(Int)= 0.00092516 Iteration 2 RMS(Cart)= 0.00042976 RMS(Int)= 0.00100303 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00104014 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104941 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105155 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105204 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109008 0.000000 -2.361505 2 8 0 -0.213490 0.000000 3.953631 3 1 0 0.551191 -0.000000 3.362380 4 1 0 -0.966700 0.000000 3.351332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.316000 0.000000 3 H 5.761832 0.966600 0.000000 4 H 5.776862 0.964411 1.517931 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.2955413 0.8815189 0.8797374 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.9979298780 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 off. Nuclear repulsion after empirical dispersion term = 38.9972975476 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003790 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000044 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69902309 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018610 -0.000000000 0.001070964 2 8 0.001721391 -0.000000000 -0.002306831 3 1 -0.001750280 0.000000000 0.001278636 4 1 0.000047498 0.000000000 -0.000042769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306831 RMS 0.001085297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125988 RMS 0.000913288 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 269 out of 501 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 R4 A1 R1 0.04704 R2 -0.00560 0.02447 R3 0.10578 -0.03309 0.62464 R4 -0.02551 0.01371 0.05099 0.59868 A1 -0.00987 -0.00031 0.08569 0.00494 0.15541 A2 -0.02360 0.02412 -0.12184 0.00132 -0.02408 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04872 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14029 0.57307 0.68006 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06627878D-06 EMin= 6.56603309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823908 RMS(Int)= 0.00004044 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.93551 -0.00114 0.00000 0.00000 -0.00000 11.93551 R2 10.88829 0.00007 0.00000 0.01621 0.01622 10.90450 R3 1.82661 -0.00213 0.00000 -0.00416 -0.00416 1.82245 R4 1.82247 -0.00001 0.00000 -0.00001 -0.00001 1.82246 A1 1.80888 -0.00011 0.00000 0.00012 0.00012 1.80901 A2 2.11415 0.00009 0.00000 -0.00945 -0.00944 2.10471 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014815 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-4.528666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111213 -0.000000 -2.361899 2 8 0 -0.215728 -0.000000 3.953236 3 1 0 0.552491 0.000000 3.370219 4 1 0 -0.963557 0.000000 3.344282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.316000 0.000000 3 H 5.770414 0.964400 0.000000 4 H 5.769488 0.964403 1.516269 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2239145 0.8814989 0.8797212 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 39.0076537488 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 off. Nuclear repulsion after empirical dispersion term = 39.0070214470 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003645 -0.000000 -0.000701 Rot= 1.000000 -0.000000 -0.000043 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69902763 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017949 0.000000000 0.001070416 2 8 0.000018251 0.000000000 -0.001070553 3 1 0.000000306 -0.000000000 0.000000019 4 1 -0.000000608 -0.000000000 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070553 RMS 0.000437086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828092 RMS 0.000355835 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 269 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7657D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00560 0.02444 R3 0.10600 -0.03308 0.62595 R4 -0.02549 0.01369 0.05116 0.59869 A1 -0.00983 -0.00034 0.08595 0.00495 0.15543 A2 -0.02364 0.02411 -0.12206 0.00128 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01218 0.14027 0.57333 0.68195 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.57691102D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.93551 -0.00083 0.00000 0.00000 0.00000 11.93551 R2 10.90450 -0.00024 -0.00000 -0.00001 -0.00001 10.90449 R3 1.82245 -0.00015 0.00000 -0.00000 0.00000 1.82245 R4 1.82246 0.00000 0.00000 0.00000 0.00000 1.82246 A1 1.80901 0.00000 -0.00000 0.00001 0.00001 1.80902 A2 2.10471 -0.00035 0.00000 0.00001 0.00001 2.10472 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.787079D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.316 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7704 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6486 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5909 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836432 RMS(Int)= 0.00407944 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00407940 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407940 Iteration 1 RMS(Cart)= 0.00189516 RMS(Int)= 0.00092501 Iteration 2 RMS(Cart)= 0.00042972 RMS(Int)= 0.00100286 Iteration 3 RMS(Cart)= 0.00009748 RMS(Int)= 0.00103996 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104922 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105136 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105185 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108890 0.000000 -2.370531 2 8 0 -0.213581 -0.000000 3.956603 3 1 0 0.551211 -0.000000 3.365506 4 1 0 -0.966747 0.000000 3.354259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.328000 0.000000 3 H 5.773894 0.966593 0.000000 4 H 5.788708 0.964405 1.517999 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.2556275 0.8781454 0.8763773 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.9402105522 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 off. Nuclear repulsion after empirical dispersion term = 38.9395789756 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003788 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000043 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69899889 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018490 0.000000000 0.001064666 2 8 0.001721388 0.000000000 -0.002299723 3 1 -0.001750457 -0.000000000 0.001277967 4 1 0.000047558 -0.000000000 -0.000042910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299723 RMS 0.001083480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124933 RMS 0.000912090 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 270 out of 501 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 R4 A1 R1 0.04708 R2 -0.00560 0.02444 R3 0.10600 -0.03308 0.62595 R4 -0.02549 0.01369 0.05116 0.59869 A1 -0.00983 -0.00034 0.08595 0.00495 0.15543 A2 -0.02364 0.02411 -0.12206 0.00128 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00656 0.01218 0.14026 0.57324 0.68124 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06014945D-06 EMin= 6.55554528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826125 RMS(Int)= 0.00004067 Iteration 2 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.95819 -0.00113 0.00000 0.00000 -0.00000 11.95819 R2 10.91108 0.00007 0.00000 0.01625 0.01626 10.92733 R3 1.82660 -0.00212 0.00000 -0.00416 -0.00415 1.82244 R4 1.82246 -0.00001 0.00000 -0.00001 -0.00001 1.82245 A1 1.80902 -0.00012 0.00000 0.00012 0.00012 1.80914 A2 2.11421 0.00009 0.00000 -0.00947 -0.00947 2.10474 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014853 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-4.525587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.111097 0.000000 -2.370925 2 8 0 -0.215828 0.000000 3.956208 3 1 0 0.552515 -0.000000 3.373366 4 1 0 -0.963597 -0.000000 3.347189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.328000 0.000000 3 H 5.782496 0.964394 0.000000 4 H 5.781313 0.964398 1.516338 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.1842309 0.8781255 0.8763612 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.9499318851 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 off. Nuclear repulsion after empirical dispersion term = 38.9493003365 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003652 0.000000 -0.000700 Rot= 1.000000 0.000000 -0.000043 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69900343 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017818 -0.000000000 0.001064134 2 8 0.000018545 -0.000000000 -0.001064455 3 1 -0.000000337 0.000000000 0.000000182 4 1 -0.000000390 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064455 RMS 0.000434560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823271 RMS 0.000353757 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 270 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7793D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00560 0.02441 R3 0.10617 -0.03307 0.62700 R4 -0.02547 0.01367 0.05128 0.59869 A1 -0.00980 -0.00036 0.08614 0.00496 0.15545 A2 -0.02367 0.02410 -0.12224 0.00125 -0.02417 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04878 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01218 0.14025 0.57347 0.68289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56873234D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.95819 -0.00082 0.00000 0.00000 0.00000 11.95819 R2 10.92733 -0.00024 -0.00000 -0.00002 -0.00002 10.92731 R3 1.82244 -0.00015 0.00000 -0.00000 -0.00000 1.82244 R4 1.82245 0.00000 0.00000 0.00000 0.00000 1.82245 A1 1.80914 0.00000 -0.00000 0.00001 0.00001 1.80915 A2 2.10474 -0.00034 0.00000 0.00002 0.00002 2.10476 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.752527D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.328 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7825 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6561 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.593 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836533 RMS(Int)= 0.00407920 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00407916 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407916 Iteration 1 RMS(Cart)= 0.00189517 RMS(Int)= 0.00092484 Iteration 2 RMS(Cart)= 0.00042967 RMS(Int)= 0.00100268 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00103976 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104902 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105116 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105164 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108775 0.000000 -2.379557 2 8 0 -0.213677 0.000000 3.959575 3 1 0 0.551235 -0.000000 3.368646 4 1 0 -0.966789 -0.000000 3.357173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.340000 0.000000 3 H 5.785970 0.966586 0.000000 4 H 5.800539 0.964399 1.518068 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2158566 0.8747913 0.8730364 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.8827136377 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 off. Nuclear repulsion after empirical dispersion term = 38.8820828036 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003787 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69897483 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018365 -0.000000000 0.001058468 2 8 0.001721418 -0.000000000 -0.002292688 3 1 -0.001750710 0.000000000 0.001277253 4 1 0.000047656 0.000000000 -0.000043032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292688 RMS 0.001081699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123936 RMS 0.000910924 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 271 out of 501 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 R4 A1 R1 0.04711 R2 -0.00560 0.02441 R3 0.10617 -0.03307 0.62700 R4 -0.02547 0.01367 0.05128 0.59869 A1 -0.00980 -0.00036 0.08614 0.00496 0.15545 A2 -0.02367 0.02410 -0.12224 0.00125 -0.02417 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04878 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00655 0.01218 0.14024 0.57339 0.68218 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05329505D-06 EMin= 6.54738748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827547 RMS(Int)= 0.00004083 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.98086 -0.00113 0.00000 0.00000 -0.00000 11.98086 R2 10.93390 0.00007 0.00000 0.01627 0.01628 10.95018 R3 1.82658 -0.00212 0.00000 -0.00416 -0.00415 1.82243 R4 1.82245 -0.00001 0.00000 -0.00001 -0.00001 1.82244 A1 1.80915 -0.00012 0.00000 0.00012 0.00012 1.80927 A2 2.11425 0.00009 0.00000 -0.00949 -0.00948 2.10477 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014878 0.001800 NO RMS Displacement 0.008271 0.001200 NO Predicted change in Energy=-4.522161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110982 0.000000 -2.379951 2 8 0 -0.215932 0.000000 3.959180 3 1 0 0.552542 -0.000000 3.376519 4 1 0 -0.963635 -0.000000 3.350089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.340000 0.000000 3 H 5.794585 0.964388 0.000000 4 H 5.793132 0.964392 1.516407 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.1448024 0.8747714 0.8730204 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.8924323900 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 off. Nuclear repulsion after empirical dispersion term = 38.8918015835 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.98D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003654 -0.000000 -0.000700 Rot= 1.000000 -0.000000 -0.000042 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69897936 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017685 -0.000000000 0.001057953 2 8 0.000018880 -0.000000000 -0.001058472 3 1 -0.000001045 0.000000000 0.000000357 4 1 -0.000000149 0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058472 RMS 0.000432078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818526 RMS 0.000351712 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 271 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7878D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00560 0.02439 R3 0.10628 -0.03306 0.62775 R4 -0.02546 0.01366 0.05136 0.59869 A1 -0.00978 -0.00037 0.08628 0.00496 0.15547 A2 -0.02369 0.02408 -0.12235 0.00124 -0.02420 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04880 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01218 0.14023 0.57358 0.68356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56322518D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.98086 -0.00082 0.00000 0.00000 0.00000 11.98086 R2 10.95018 -0.00024 -0.00000 -0.00003 -0.00004 10.95014 R3 1.82243 -0.00015 0.00000 -0.00000 -0.00000 1.82243 R4 1.82244 0.00000 0.00000 0.00000 0.00000 1.82244 A1 1.80927 0.00000 -0.00000 0.00001 0.00001 1.80928 A2 2.10477 -0.00034 0.00000 0.00002 0.00002 2.10479 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.683202D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.34 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7946 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6636 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5944 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836634 RMS(Int)= 0.00407895 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00407891 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407891 Iteration 1 RMS(Cart)= 0.00189517 RMS(Int)= 0.00092468 Iteration 2 RMS(Cart)= 0.00042962 RMS(Int)= 0.00100249 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103956 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104881 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105095 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105143 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108663 0.000000 -2.388582 2 8 0 -0.213776 0.000000 3.962548 3 1 0 0.551261 -0.000000 3.371792 4 1 0 -0.966829 0.000000 3.360081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.352000 0.000000 3 H 5.798052 0.966579 0.000000 4 H 5.812364 0.964394 1.518135 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.1763009 0.8714563 0.8697147 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.8254378895 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 off. Nuclear repulsion after empirical dispersion term = 38.8248077869 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003786 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000042 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69895091 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018237 -0.000000000 0.001052358 2 8 0.001721479 -0.000000000 -0.002285747 3 1 -0.001751021 0.000000000 0.001276528 4 1 0.000047779 0.000000000 -0.000043139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285747 RMS 0.001079956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122997 RMS 0.000909791 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 272 out of 501 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 R4 A1 R1 0.04712 R2 -0.00560 0.02439 R3 0.10628 -0.03306 0.62775 R4 -0.02546 0.01366 0.05136 0.59869 A1 -0.00978 -0.00037 0.08628 0.00496 0.15547 A2 -0.02369 0.02408 -0.12235 0.00124 -0.02420 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04880 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00654 0.01218 0.14023 0.57349 0.68285 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04609692D-06 EMin= 6.54188725D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828159 RMS(Int)= 0.00004090 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.00354 -0.00112 0.00000 0.00000 -0.00000 12.00354 R2 10.95673 0.00007 0.00000 0.01628 0.01629 10.97302 R3 1.82657 -0.00212 0.00000 -0.00415 -0.00415 1.82242 R4 1.82244 -0.00001 0.00000 -0.00001 -0.00001 1.82243 A1 1.80928 -0.00012 0.00000 0.00012 0.00012 1.80940 A2 2.11428 0.00009 0.00000 -0.00950 -0.00949 2.10480 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014890 0.001800 NO RMS Displacement 0.008277 0.001200 NO Predicted change in Energy=-4.518581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110867 -0.000000 -2.388977 2 8 0 -0.216034 -0.000000 3.962153 3 1 0 0.552567 0.000000 3.379671 4 1 0 -0.963673 0.000000 3.352991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.352000 0.000000 3 H 5.806672 0.964383 0.000000 4 H 5.804952 0.964387 1.516475 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.1056687 0.8714366 0.8696987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.8351542311 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 off. Nuclear repulsion after empirical dispersion term = 38.8345241556 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003653 -0.000000 -0.000700 Rot= 1.000000 -0.000000 -0.000042 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69895544 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017553 0.000000000 0.001051862 2 8 0.000019233 0.000000000 -0.001052583 3 1 -0.000001780 -0.000000000 0.000000535 4 1 0.000000100 -0.000000000 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052583 RMS 0.000429634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813849 RMS 0.000349697 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 272 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7910D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00560 0.02437 R3 0.10633 -0.03304 0.62818 R4 -0.02545 0.01365 0.05140 0.59869 A1 -0.00977 -0.00038 0.08635 0.00497 0.15547 A2 -0.02369 0.02407 -0.12240 0.00123 -0.02421 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04880 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01218 0.14023 0.57364 0.68393 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56057383D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.00354 -0.00081 0.00000 0.00000 0.00000 12.00354 R2 10.97302 -0.00024 -0.00000 -0.00005 -0.00005 10.97297 R3 1.82242 -0.00015 0.00000 -0.00000 -0.00000 1.82242 R4 1.82243 -0.00000 0.00000 0.00000 0.00000 1.82243 A1 1.80940 0.00000 -0.00000 0.00001 0.00001 1.80941 A2 2.10480 -0.00034 0.00000 0.00003 0.00003 2.10483 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.577783D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.352 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8067 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.671 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5959 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836735 RMS(Int)= 0.00407870 Iteration 2 RMS(Cart)= 0.00001694 RMS(Int)= 0.00407867 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407867 Iteration 1 RMS(Cart)= 0.00189517 RMS(Int)= 0.00092451 Iteration 2 RMS(Cart)= 0.00042957 RMS(Int)= 0.00100230 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103936 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104860 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105074 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105123 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108550 -0.000000 -2.397608 2 8 0 -0.213874 -0.000000 3.965521 3 1 0 0.551286 0.000000 3.374935 4 1 0 -0.966869 0.000000 3.362990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.364000 0.000000 3 H 5.810132 0.966572 0.000000 4 H 5.824191 0.964388 1.518203 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1370260 0.8681403 0.8664118 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.7683820628 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 off. Nuclear repulsion after empirical dispersion term = 38.7677526809 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003786 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000042 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69892712 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000018107 0.000000000 0.001046327 2 8 0.001721568 0.000000000 -0.002278921 3 1 -0.001751377 -0.000000000 0.001275828 4 1 0.000047916 -0.000000000 -0.000043235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278921 RMS 0.001078256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122117 RMS 0.000908691 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 273 out of 501 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 R4 A1 R1 0.04713 R2 -0.00560 0.02437 R3 0.10633 -0.03304 0.62818 R4 -0.02545 0.01365 0.05140 0.59869 A1 -0.00977 -0.00038 0.08635 0.00497 0.15547 A2 -0.02369 0.02407 -0.12240 0.00123 -0.02421 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04880 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00654 0.01218 0.14022 0.57356 0.68322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03892590D-06 EMin= 6.53922929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827981 RMS(Int)= 0.00004089 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.02622 -0.00112 0.00000 0.00000 -0.00000 12.02622 R2 10.97956 0.00007 0.00000 0.01628 0.01628 10.99584 R3 1.82656 -0.00212 0.00000 -0.00415 -0.00415 1.82241 R4 1.82243 -0.00001 0.00000 -0.00001 -0.00001 1.82242 A1 1.80941 -0.00012 0.00000 0.00012 0.00012 1.80953 A2 2.11432 0.00010 0.00000 -0.00949 -0.00949 2.10483 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014888 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-4.515029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110750 -0.000000 -2.398002 2 8 0 -0.216133 -0.000000 3.965125 3 1 0 0.552590 0.000000 3.382814 4 1 0 -0.963714 0.000000 3.355901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.364000 0.000000 3 H 5.818750 0.964377 0.000000 4 H 5.816782 0.964381 1.516543 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.0668609 0.8681207 0.8663959 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.7780963527 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 off. Nuclear repulsion after empirical dispersion term = 38.7774669975 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003647 -0.000000 -0.000700 Rot= 1.000000 -0.000000 -0.000041 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69893165 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017422 0.000000000 0.001045851 2 8 0.000019583 0.000000000 -0.001046768 3 1 -0.000002509 -0.000000000 0.000000706 4 1 0.000000348 -0.000000000 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046768 RMS 0.000427222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809229 RMS 0.000347706 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 273 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7892D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00559 0.02437 R3 0.10633 -0.03303 0.62828 R4 -0.02545 0.01366 0.05138 0.59869 A1 -0.00977 -0.00038 0.08635 0.00496 0.15547 A2 -0.02368 0.02407 -0.12238 0.00123 -0.02421 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04879 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01218 0.14023 0.57368 0.68400 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56083101D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.02622 -0.00081 0.00000 0.00000 0.00000 12.02622 R2 10.99584 -0.00023 -0.00000 -0.00006 -0.00006 10.99578 R3 1.82241 -0.00015 0.00000 -0.00000 -0.00000 1.82241 R4 1.82242 -0.00000 0.00000 0.00000 0.00000 1.82242 A1 1.80953 -0.00000 -0.00000 0.00001 0.00001 1.80953 A2 2.10483 -0.00034 0.00000 0.00004 0.00004 2.10488 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.438652D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.364 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8187 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6783 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5981 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836834 RMS(Int)= 0.00407847 Iteration 2 RMS(Cart)= 0.00001695 RMS(Int)= 0.00407843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407843 Iteration 1 RMS(Cart)= 0.00189518 RMS(Int)= 0.00092435 Iteration 2 RMS(Cart)= 0.00042953 RMS(Int)= 0.00100212 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103917 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104841 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105054 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105103 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108434 -0.000000 -2.406633 2 8 0 -0.213968 -0.000000 3.968493 3 1 0 0.551308 0.000000 3.378070 4 1 0 -0.966913 0.000000 3.365908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.376000 0.000000 3 H 5.822203 0.966565 0.000000 4 H 5.836027 0.964383 1.518269 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0980907 0.8648433 0.8631277 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.7115449200 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 off. Nuclear repulsion after empirical dispersion term = 38.7109162482 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003785 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000041 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69890348 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017978 0.000000000 0.001040365 2 8 0.001721685 0.000000000 -0.002272226 3 1 -0.001751764 -0.000000000 0.001275183 4 1 0.000048057 -0.000000000 -0.000043323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272226 RMS 0.001076601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121298 RMS 0.000907626 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 274 out of 501 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 R4 A1 R1 0.04712 R2 -0.00559 0.02437 R3 0.10633 -0.03303 0.62828 R4 -0.02545 0.01366 0.05138 0.59869 A1 -0.00977 -0.00038 0.08635 0.00496 0.15547 A2 -0.02368 0.02407 -0.12238 0.00123 -0.02421 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04879 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00654 0.01218 0.14022 0.57359 0.68328 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03213153D-06 EMin= 6.53946711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827061 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.04889 -0.00111 0.00000 0.00000 -0.00000 12.04889 R2 11.00237 0.00007 0.00000 0.01626 0.01627 11.01863 R3 1.82654 -0.00212 0.00000 -0.00415 -0.00415 1.82240 R4 1.82242 -0.00001 0.00000 -0.00001 -0.00001 1.82241 A1 1.80954 -0.00012 0.00000 0.00012 0.00012 1.80966 A2 2.11437 0.00010 0.00000 -0.00948 -0.00947 2.10489 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014873 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.511680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110627 0.000000 -2.407027 2 8 0 -0.216226 -0.000000 3.968098 3 1 0 0.552607 -0.000000 3.385940 4 1 0 -0.963761 0.000000 3.358827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.376000 0.000000 3 H 5.830810 0.964371 0.000000 4 H 5.828628 0.964375 1.516610 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0284030 0.8648238 0.8631119 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.7212576845 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 off. Nuclear repulsion after empirical dispersion term = 38.7206290390 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003638 0.000000 -0.000699 Rot= 1.000000 0.000000 -0.000041 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69890800 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017295 0.000000000 0.001039909 2 8 0.000019912 -0.000000000 -0.001041011 3 1 -0.000003202 0.000000000 0.000000866 4 1 0.000000585 0.000000000 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041011 RMS 0.000424835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804658 RMS 0.000345738 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 274 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7826D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00558 0.02437 R3 0.10626 -0.03301 0.62807 R4 -0.02546 0.01366 0.05132 0.59869 A1 -0.00978 -0.00037 0.08630 0.00496 0.15547 A2 -0.02367 0.02406 -0.12231 0.00125 -0.02420 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01218 0.14024 0.57367 0.68378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56392405D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.04889 -0.00080 0.00000 0.00000 0.00000 12.04889 R2 11.01863 -0.00023 -0.00000 -0.00007 -0.00007 11.01856 R3 1.82240 -0.00015 0.00000 -0.00000 -0.00000 1.82240 R4 1.82241 -0.00000 0.00000 0.00000 0.00000 1.82241 A1 1.80966 -0.00000 -0.00000 0.00001 0.00001 1.80966 A2 2.10489 -0.00034 0.00000 0.00005 0.00005 2.10495 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.272724D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.376 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8308 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6856 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6016 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836930 RMS(Int)= 0.00407826 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00407822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407822 Iteration 1 RMS(Cart)= 0.00189521 RMS(Int)= 0.00092421 Iteration 2 RMS(Cart)= 0.00042949 RMS(Int)= 0.00100196 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103900 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104823 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105037 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105085 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108314 0.000000 -2.415658 2 8 0 -0.214056 0.000000 3.971467 3 1 0 0.551324 -0.000000 3.381188 4 1 0 -0.966961 0.000000 3.368841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.388000 0.000000 3 H 5.834256 0.966559 0.000000 4 H 5.847881 0.964377 1.518336 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0595472 0.8615650 0.8598622 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.6549252408 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 off. Nuclear repulsion after empirical dispersion term = 38.6542972687 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003785 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000041 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69887996 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017851 -0.000000000 0.001034462 2 8 0.001721828 -0.000000000 -0.002265678 3 1 -0.001752170 0.000000000 0.001274622 4 1 0.000048192 0.000000000 -0.000043407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265678 RMS 0.001074996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120540 RMS 0.000906596 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 275 out of 501 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 R4 A1 R1 0.04711 R2 -0.00558 0.02437 R3 0.10626 -0.03301 0.62807 R4 -0.02546 0.01366 0.05132 0.59869 A1 -0.00978 -0.00037 0.08630 0.00496 0.15547 A2 -0.02367 0.02406 -0.12231 0.00125 -0.02420 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04876 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00654 0.01218 0.14023 0.57359 0.68306 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02603381D-06 EMin= 6.54252922D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825472 RMS(Int)= 0.00004065 Iteration 2 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.07157 -0.00111 0.00000 0.00000 -0.00000 12.07157 R2 11.02515 0.00007 0.00000 0.01623 0.01624 11.04138 R3 1.82653 -0.00212 0.00000 -0.00415 -0.00415 1.82239 R4 1.82241 -0.00001 0.00000 -0.00001 -0.00001 1.82240 A1 1.80966 -0.00012 0.00000 0.00012 0.00012 1.80978 A2 2.11444 0.00010 0.00000 -0.00946 -0.00945 2.10498 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014848 0.001800 NO RMS Displacement 0.008250 0.001200 NO Predicted change in Energy=-4.508692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110498 0.000000 -2.416052 2 8 0 -0.216309 0.000000 3.971072 3 1 0 0.552616 -0.000000 3.389045 4 1 0 -0.963815 -0.000000 3.361773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.388000 0.000000 3 H 5.842848 0.964365 0.000000 4 H 5.840498 0.964370 1.516676 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9903160 0.8615456 0.8598465 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.6646371550 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 off. Nuclear repulsion after empirical dispersion term = 38.6640092087 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003626 0.000000 -0.000698 Rot= 1.000000 0.000000 -0.000040 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69888448 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017172 -0.000000000 0.001034027 2 8 0.000020202 -0.000000000 -0.001035294 3 1 -0.000003834 0.000000000 0.000001008 4 1 0.000000804 0.000000000 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035294 RMS 0.000422469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800128 RMS 0.000343788 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 275 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7716D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00558 0.02437 R3 0.10615 -0.03300 0.62757 R4 -0.02548 0.01368 0.05122 0.59869 A1 -0.00980 -0.00036 0.08618 0.00495 0.15546 A2 -0.02364 0.02405 -0.12218 0.00127 -0.02417 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04873 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01218 0.14025 0.57363 0.68328 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.56965871D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00005027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.07157 -0.00080 0.00000 0.00000 0.00000 12.07157 R2 11.04138 -0.00023 -0.00000 -0.00009 -0.00009 11.04130 R3 1.82239 -0.00015 0.00000 -0.00000 -0.00000 1.82239 R4 1.82240 -0.00000 0.00000 0.00000 0.00000 1.82240 A1 1.80978 -0.00000 -0.00000 0.00001 0.00001 1.80979 A2 2.10498 -0.00033 0.00000 0.00006 0.00006 2.10504 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.090947D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.388 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8428 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6929 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6067 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837023 RMS(Int)= 0.00407808 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00407804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407804 Iteration 1 RMS(Cart)= 0.00189525 RMS(Int)= 0.00092409 Iteration 2 RMS(Cart)= 0.00042946 RMS(Int)= 0.00100183 Iteration 3 RMS(Cart)= 0.00009735 RMS(Int)= 0.00103885 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104808 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105021 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105070 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108187 0.000000 -2.424683 2 8 0 -0.214135 -0.000000 3.974440 3 1 0 0.551333 -0.000000 3.384285 4 1 0 -0.967018 0.000000 3.371796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.400000 0.000000 3 H 5.846287 0.966553 0.000000 4 H 5.859757 0.964371 1.518401 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0214411 0.8583053 0.8566152 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.5985218316 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 off. Nuclear repulsion after empirical dispersion term = 38.5978945489 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003784 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000040 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69885658 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017727 0.000000000 0.001028609 2 8 0.001721996 0.000000000 -0.002259287 3 1 -0.001752581 -0.000000000 0.001274168 4 1 0.000048312 -0.000000000 -0.000043490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259287 RMS 0.001073439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119842 RMS 0.000905600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 276 out of 501 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 R4 A1 R1 0.04708 R2 -0.00558 0.02437 R3 0.10615 -0.03300 0.62757 R4 -0.02548 0.01368 0.05122 0.59869 A1 -0.00980 -0.00036 0.08618 0.00495 0.15546 A2 -0.02364 0.02405 -0.12218 0.00127 -0.02417 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04873 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00655 0.01218 0.14024 0.57355 0.68257 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02091487D-06 EMin= 6.54822302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823314 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.09425 -0.00110 0.00000 0.00000 -0.00000 12.09425 R2 11.04788 0.00007 0.00000 0.01619 0.01619 11.06408 R3 1.82652 -0.00212 0.00000 -0.00415 -0.00414 1.82238 R4 1.82240 -0.00001 0.00000 -0.00001 -0.00001 1.82238 A1 1.80979 -0.00012 0.00000 0.00012 0.00012 1.80991 A2 2.11454 0.00010 0.00000 -0.00943 -0.00942 2.10511 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014812 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-4.506203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110361 -0.000000 -2.425076 2 8 0 -0.216382 -0.000000 3.974045 3 1 0 0.552615 0.000000 3.392123 4 1 0 -0.963879 0.000000 3.364746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.400000 0.000000 3 H 5.854857 0.964360 0.000000 4 H 5.852395 0.964364 1.516742 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9526196 0.8582860 0.8565996 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.6082336968 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 off. Nuclear repulsion after empirical dispersion term = 38.6076064395 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003610 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000040 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69886109 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017054 0.000000000 0.001028194 2 8 0.000020437 0.000000000 -0.001029600 3 1 -0.000004378 -0.000000000 0.000001126 4 1 0.000000995 -0.000000000 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029600 RMS 0.000420118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795630 RMS 0.000341853 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 276 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7570D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00557 0.02439 R3 0.10599 -0.03299 0.62681 R4 -0.02550 0.01370 0.05109 0.59869 A1 -0.00982 -0.00034 0.08602 0.00495 0.15544 A2 -0.02360 0.02405 -0.12201 0.00130 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04869 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01218 0.14027 0.57356 0.68255 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.57772537D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00005610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.09425 -0.00080 0.00000 0.00000 0.00000 12.09425 R2 11.06408 -0.00023 -0.00000 -0.00010 -0.00010 11.06398 R3 1.82238 -0.00015 0.00000 -0.00000 -0.00000 1.82238 R4 1.82238 -0.00000 0.00000 0.00000 0.00000 1.82238 A1 1.80991 -0.00000 -0.00000 0.00001 0.00001 1.80991 A2 2.10511 -0.00033 0.00000 0.00007 0.00007 2.10518 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-9.074857D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.4 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8549 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.614 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837113 RMS(Int)= 0.00407793 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00407789 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407789 Iteration 1 RMS(Cart)= 0.00189532 RMS(Int)= 0.00092399 Iteration 2 RMS(Cart)= 0.00042944 RMS(Int)= 0.00100171 Iteration 3 RMS(Cart)= 0.00009734 RMS(Int)= 0.00103873 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104795 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105009 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105057 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108052 0.000000 -2.433707 2 8 0 -0.214204 -0.000000 3.977414 3 1 0 0.551332 -0.000000 3.387356 4 1 0 -0.967083 0.000000 3.374775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.412000 0.000000 3 H 5.858290 0.966546 0.000000 4 H 5.871661 0.964366 1.518467 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9838114 0.8550641 0.8533866 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.5423335262 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 off. Nuclear repulsion after empirical dispersion term = 38.5417069228 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003783 0.000000 -0.011313 Rot= 1.000000 0.000000 0.000040 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69883332 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017607 0.000000000 0.001022798 2 8 0.001722182 0.000000000 -0.002253058 3 1 -0.001752983 -0.000000000 0.001273838 4 1 0.000048408 -0.000000000 -0.000043577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253058 RMS 0.001071932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119196 RMS 0.000904636 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 277 out of 501 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 R4 A1 R1 0.04705 R2 -0.00557 0.02439 R3 0.10599 -0.03299 0.62681 R4 -0.02550 0.01370 0.05109 0.59869 A1 -0.00982 -0.00034 0.08602 0.00495 0.15544 A2 -0.02360 0.02405 -0.12201 0.00130 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04869 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00656 0.01218 0.14026 0.57348 0.68183 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01700883D-06 EMin= 6.55624099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820713 RMS(Int)= 0.00004018 Iteration 2 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.11692 -0.00110 0.00000 0.00000 -0.00000 12.11692 R2 11.07056 0.00008 0.00000 0.01614 0.01615 11.08671 R3 1.82651 -0.00212 0.00000 -0.00415 -0.00414 1.82237 R4 1.82239 -0.00001 0.00000 -0.00001 -0.00001 1.82237 A1 1.80991 -0.00012 0.00000 0.00012 0.00012 1.81003 A2 2.11467 0.00010 0.00000 -0.00940 -0.00939 2.10528 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014769 0.001800 NO RMS Displacement 0.008203 0.001200 NO Predicted change in Energy=-4.504328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110215 0.000000 -2.434100 2 8 0 -0.216442 0.000000 3.977020 3 1 0 0.552604 -0.000000 3.395172 4 1 0 -0.963954 -0.000000 3.367747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.412000 0.000000 3 H 5.866834 0.964354 0.000000 4 H 5.864324 0.964359 1.516807 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9153322 0.8550449 0.8533710 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.5520462392 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 off. Nuclear repulsion after empirical dispersion term = 38.5514196608 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003593 0.000000 -0.000697 Rot= 1.000000 0.000000 -0.000039 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69883784 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016943 -0.000000000 0.001022399 2 8 0.000020603 -0.000000000 -0.001023913 3 1 -0.000004809 0.000000000 0.000001216 4 1 0.000001150 0.000000000 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023913 RMS 0.000417775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791156 RMS 0.000339928 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 277 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7396D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00556 0.02441 R3 0.10580 -0.03299 0.62584 R4 -0.02553 0.01373 0.05092 0.59868 A1 -0.00986 -0.00032 0.08582 0.00493 0.15542 A2 -0.02356 0.02405 -0.12179 0.00134 -0.02409 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14029 0.57347 0.68162 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.58771026D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00006092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.11692 -0.00079 0.00000 0.00000 0.00000 12.11692 R2 11.08671 -0.00023 -0.00000 -0.00010 -0.00010 11.08661 R3 1.82237 -0.00015 0.00000 -0.00000 -0.00000 1.82237 R4 1.82237 -0.00000 0.00000 0.00000 0.00000 1.82237 A1 1.81003 -0.00000 -0.00000 0.00001 0.00001 1.81004 A2 2.10528 -0.00033 0.00000 0.00007 0.00007 2.10535 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-7.382185D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.412 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8668 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7071 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6236 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837198 RMS(Int)= 0.00407782 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00407779 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407779 Iteration 1 RMS(Cart)= 0.00189541 RMS(Int)= 0.00092391 Iteration 2 RMS(Cart)= 0.00042944 RMS(Int)= 0.00100163 Iteration 3 RMS(Cart)= 0.00009733 RMS(Int)= 0.00103864 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104786 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105000 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105048 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107909 0.000000 -2.442731 2 8 0 -0.214260 -0.000000 3.980388 3 1 0 0.551320 -0.000000 3.390399 4 1 0 -0.967159 0.000000 3.377782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.424000 0.000000 3 H 5.870263 0.966541 0.000000 4 H 5.883595 0.964360 1.518531 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9466882 0.8518412 0.8501761 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.4863591820 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 off. Nuclear repulsion after empirical dispersion term = 38.4857332479 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003781 -0.000000 -0.011313 Rot= 1.000000 -0.000000 0.000039 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69881020 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017492 0.000000000 0.001017018 2 8 0.001722381 0.000000000 -0.002246990 3 1 -0.001753362 -0.000000000 0.001273643 4 1 0.000048473 -0.000000000 -0.000043671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246990 RMS 0.001070471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118594 RMS 0.000903700 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 278 out of 501 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 R4 A1 R1 0.04702 R2 -0.00556 0.02441 R3 0.10580 -0.03299 0.62584 R4 -0.02553 0.01373 0.05092 0.59868 A1 -0.00986 -0.00032 0.08582 0.00493 0.15542 A2 -0.02356 0.02405 -0.12179 0.00134 -0.02409 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14029 0.57338 0.68091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01448918D-06 EMin= 6.56617185D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817813 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.13960 -0.00109 0.00000 0.00000 -0.00000 12.13960 R2 11.09319 0.00008 0.00000 0.01609 0.01609 11.10928 R3 1.82650 -0.00212 0.00000 -0.00415 -0.00414 1.82236 R4 1.82238 -0.00001 0.00000 -0.00001 -0.00001 1.82236 A1 1.81004 -0.00012 0.00000 0.00012 0.00012 1.81015 A2 2.11484 0.00011 0.00000 -0.00936 -0.00935 2.10549 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014721 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-4.503150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.110060 -0.000000 -2.443124 2 8 0 -0.216489 -0.000000 3.979994 3 1 0 0.552583 0.000000 3.398189 4 1 0 -0.964040 0.000000 3.370779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.424000 0.000000 3 H 5.878778 0.964349 0.000000 4 H 5.876287 0.964353 1.516871 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8784687 0.8518221 0.8501607 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.4960736922 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 off. Nuclear repulsion after empirical dispersion term = 38.4954477827 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003574 -0.000000 -0.000696 Rot= 1.000000 -0.000000 -0.000039 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69881471 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016839 0.000000000 0.001016633 2 8 0.000020686 0.000000000 -0.001018219 3 1 -0.000005108 -0.000000000 0.000001273 4 1 0.000001261 -0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018219 RMS 0.000415437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786698 RMS 0.000338012 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 278 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7202D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04698 R2 -0.00555 0.02444 R3 0.10558 -0.03299 0.62471 R4 -0.02556 0.01375 0.05073 0.59868 A1 -0.00990 -0.00029 0.08559 0.00492 0.15540 A2 -0.02351 0.02405 -0.12156 0.00138 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04859 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14032 0.57335 0.68055 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59911242D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00006450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.13960 -0.00079 0.00000 0.00000 0.00000 12.13960 R2 11.10928 -0.00023 -0.00000 -0.00011 -0.00011 11.10917 R3 1.82236 -0.00015 0.00000 -0.00000 -0.00000 1.82235 R4 1.82236 -0.00000 0.00000 0.00000 0.00000 1.82236 A1 1.81015 -0.00000 -0.00000 0.00001 0.00001 1.81016 A2 2.10549 -0.00033 0.00000 0.00008 0.00008 2.10557 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-5.987030D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.424 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8788 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7141 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6356 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837279 RMS(Int)= 0.00407775 Iteration 2 RMS(Cart)= 0.00001699 RMS(Int)= 0.00407772 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407772 Iteration 1 RMS(Cart)= 0.00189554 RMS(Int)= 0.00092387 Iteration 2 RMS(Cart)= 0.00042946 RMS(Int)= 0.00100158 Iteration 3 RMS(Cart)= 0.00009733 RMS(Int)= 0.00103858 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104781 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104994 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105043 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107756 0.000000 -2.451755 2 8 0 -0.214304 -0.000000 3.983363 3 1 0 0.551298 -0.000000 3.393411 4 1 0 -0.967245 0.000000 3.380819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.436000 0.000000 3 H 5.882203 0.966535 0.000000 4 H 5.895561 0.964354 1.518595 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9100924 0.8486365 0.8469838 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.4305976730 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 off. Nuclear repulsion after empirical dispersion term = 38.4299723985 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003779 0.000000 -0.011314 Rot= 1.000000 0.000000 0.000039 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69878721 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017381 0.000000000 0.001011262 2 8 0.001722585 0.000000000 -0.002241076 3 1 -0.001753701 -0.000000000 0.001273588 4 1 0.000048498 -0.000000000 -0.000043774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241076 RMS 0.001069051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118024 RMS 0.000902788 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 279 out of 501 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 R4 A1 R1 0.04698 R2 -0.00555 0.02444 R3 0.10558 -0.03299 0.62471 R4 -0.02556 0.01375 0.05073 0.59868 A1 -0.00990 -0.00029 0.08559 0.00492 0.15540 A2 -0.02351 0.02405 -0.12156 0.00138 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04859 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14031 0.57327 0.67984 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01345437D-06 EMin= 6.57751740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814772 RMS(Int)= 0.00003959 Iteration 2 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.16228 -0.00109 0.00000 0.00000 -0.00000 12.16228 R2 11.11575 0.00008 0.00000 0.01603 0.01603 11.13179 R3 1.82649 -0.00212 0.00000 -0.00414 -0.00414 1.82234 R4 1.82237 -0.00001 0.00000 -0.00001 -0.00001 1.82235 A1 1.81016 -0.00012 0.00000 0.00012 0.00012 1.81027 A2 2.11506 0.00011 0.00000 -0.00932 -0.00931 2.10574 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014671 0.001800 NO RMS Displacement 0.008143 0.001200 NO Predicted change in Energy=-4.502716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109895 0.000000 -2.452147 2 8 0 -0.216523 0.000000 3.982969 3 1 0 0.552550 -0.000000 3.401174 4 1 0 -0.964138 -0.000000 3.373842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.436000 0.000000 3 H 5.890688 0.964343 0.000000 4 H 5.888283 0.964347 1.516934 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8420377 0.8486175 0.8469684 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.4403149281 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 off. Nuclear repulsion after empirical dispersion term = 38.4396896778 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003554 0.000000 -0.000695 Rot= 1.000000 0.000000 -0.000038 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69879172 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016740 -0.000000000 0.001010887 2 8 0.000020678 -0.000000000 -0.001012506 3 1 -0.000005262 0.000000000 0.000001296 4 1 0.000001324 0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012506 RMS 0.000413098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782250 RMS 0.000336101 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 279 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6999D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04694 R2 -0.00555 0.02447 R3 0.10536 -0.03299 0.62349 R4 -0.02559 0.01378 0.05053 0.59868 A1 -0.00994 -0.00026 0.08534 0.00491 0.15537 A2 -0.02347 0.02405 -0.12130 0.00142 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04854 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01218 0.14035 0.57322 0.67940 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.61136459D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00006667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.16228 -0.00078 0.00000 0.00000 0.00000 12.16228 R2 11.13179 -0.00023 -0.00000 -0.00011 -0.00012 11.13167 R3 1.82234 -0.00015 0.00000 -0.00000 -0.00000 1.82234 R4 1.82235 -0.00000 0.00000 0.00000 0.00000 1.82235 A1 1.81027 -0.00000 -0.00000 0.00001 0.00001 1.81028 A2 2.10574 -0.00033 0.00000 0.00008 0.00008 2.10582 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-5.019778D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.436 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8907 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7211 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6502 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837355 RMS(Int)= 0.00407773 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00407769 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407769 Iteration 1 RMS(Cart)= 0.00189569 RMS(Int)= 0.00092385 Iteration 2 RMS(Cart)= 0.00042948 RMS(Int)= 0.00100156 Iteration 3 RMS(Cart)= 0.00009734 RMS(Int)= 0.00103856 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104779 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104992 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105040 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107595 0.000000 -2.460779 2 8 0 -0.214335 0.000000 3.986338 3 1 0 0.551265 -0.000000 3.396393 4 1 0 -0.967342 0.000000 3.383886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.448000 0.000000 3 H 5.894111 0.966529 0.000000 4 H 5.907560 0.964348 1.518659 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8740336 0.8454498 0.8438094 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.3750478843 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 off. Nuclear repulsion after empirical dispersion term = 38.3744232597 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003776 -0.000000 -0.011314 Rot= 1.000000 -0.000000 0.000038 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69876435 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017276 -0.000000000 0.001005522 2 8 0.001722785 -0.000000000 -0.002235303 3 1 -0.001753989 0.000000000 0.001273670 4 1 0.000048479 0.000000000 -0.000043888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235303 RMS 0.001067666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117471 RMS 0.000901895 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 280 out of 501 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 R4 A1 R1 0.04694 R2 -0.00555 0.02447 R3 0.10536 -0.03299 0.62349 R4 -0.02559 0.01378 0.05053 0.59868 A1 -0.00994 -0.00026 0.08534 0.00491 0.15537 A2 -0.02347 0.02405 -0.12130 0.00142 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04854 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00659 0.01218 0.14034 0.57313 0.67869 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01391629D-06 EMin= 6.58971337D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00811751 RMS(Int)= 0.00003929 Iteration 2 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.18495 -0.00109 0.00000 0.00000 -0.00000 12.18495 R2 11.13826 0.00008 0.00000 0.01597 0.01598 11.15423 R3 1.82648 -0.00212 0.00000 -0.00414 -0.00414 1.82233 R4 1.82235 -0.00001 0.00000 -0.00001 -0.00001 1.82234 A1 1.81028 -0.00012 0.00000 0.00011 0.00011 1.81039 A2 2.11531 0.00011 0.00000 -0.00928 -0.00927 2.10604 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014620 0.001800 NO RMS Displacement 0.008113 0.001200 NO Predicted change in Energy=-4.503028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109722 -0.000000 -2.461170 2 8 0 -0.216544 -0.000000 3.985945 3 1 0 0.552506 0.000000 3.404129 4 1 0 -0.964247 0.000000 3.376934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.448000 0.000000 3 H 5.902566 0.964338 0.000000 4 H 5.900311 0.964341 1.516997 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8060388 0.8454310 0.8437941 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.3847687715 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 off. Nuclear repulsion after empirical dispersion term = 38.3841441707 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003535 -0.000000 -0.000694 Rot= 1.000000 -0.000000 -0.000038 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69876886 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016647 0.000000000 0.001005153 2 8 0.000020575 0.000000000 -0.001006763 3 1 -0.000005265 -0.000000000 0.000001284 4 1 0.000001337 -0.000000000 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006763 RMS 0.000410755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777806 RMS 0.000334192 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 280 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6797D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04690 R2 -0.00555 0.02450 R3 0.10514 -0.03300 0.62224 R4 -0.02562 0.01381 0.05032 0.59868 A1 -0.00998 -0.00024 0.08509 0.00490 0.15535 A2 -0.02342 0.02406 -0.12105 0.00147 -0.02393 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04849 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01218 0.14037 0.57309 0.67822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62385880D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.18495 -0.00078 0.00000 0.00000 0.00000 12.18495 R2 11.15423 -0.00023 -0.00000 -0.00011 -0.00012 11.15412 R3 1.82233 -0.00015 0.00000 -0.00000 -0.00000 1.82233 R4 1.82234 -0.00000 0.00000 0.00000 0.00000 1.82234 A1 1.81039 -0.00000 -0.00000 0.00001 0.00001 1.81040 A2 2.10604 -0.00032 0.00000 0.00008 0.00008 2.10612 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.566453D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.448 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9026 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.728 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6671 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837427 RMS(Int)= 0.00407774 Iteration 2 RMS(Cart)= 0.00001701 RMS(Int)= 0.00407770 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407770 Iteration 1 RMS(Cart)= 0.00189586 RMS(Int)= 0.00092386 Iteration 2 RMS(Cart)= 0.00042953 RMS(Int)= 0.00100157 Iteration 3 RMS(Cart)= 0.00009735 RMS(Int)= 0.00103857 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104780 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104993 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105041 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107424 -0.000000 -2.469802 2 8 0 -0.214355 -0.000000 3.989313 3 1 0 0.551222 0.000000 3.399346 4 1 0 -0.967450 0.000000 3.386981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.460000 0.000000 3 H 5.905989 0.966524 0.000000 4 H 5.919590 0.964342 1.518721 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.8385098 0.8422811 0.8406527 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.3197087049 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 off. Nuclear repulsion after empirical dispersion term = 38.3190847207 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003773 -0.000000 -0.011315 Rot= 1.000000 -0.000000 0.000038 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69874162 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017175 0.000000000 0.000999788 2 8 0.001722976 0.000000000 -0.002229654 3 1 -0.001754214 -0.000000000 0.001273879 4 1 0.000048413 -0.000000000 -0.000044014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229654 RMS 0.001066309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116923 RMS 0.000901012 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 281 out of 501 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 R4 A1 R1 0.04690 R2 -0.00555 0.02450 R3 0.10514 -0.03300 0.62224 R4 -0.02562 0.01381 0.05032 0.59868 A1 -0.00998 -0.00024 0.08509 0.00490 0.15535 A2 -0.02342 0.02406 -0.12105 0.00147 -0.02393 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04849 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00660 0.01218 0.14037 0.57299 0.67752 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01579589D-06 EMin= 6.60215473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00808906 RMS(Int)= 0.00003901 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20763 -0.00108 0.00000 0.00000 -0.00000 12.20763 R2 11.16070 0.00008 0.00000 0.01592 0.01592 11.17662 R3 1.82647 -0.00212 0.00000 -0.00414 -0.00414 1.82232 R4 1.82234 -0.00001 0.00000 -0.00001 -0.00001 1.82233 A1 1.81040 -0.00012 0.00000 0.00011 0.00011 1.81051 A2 2.11561 0.00011 0.00000 -0.00925 -0.00924 2.10637 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014573 0.001800 NO RMS Displacement 0.008085 0.001200 NO Predicted change in Energy=-4.504044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109540 -0.000000 -2.470193 2 8 0 -0.216554 -0.000000 3.988921 3 1 0 0.552453 0.000000 3.407057 4 1 0 -0.964365 0.000000 3.380053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.460000 0.000000 3 H 5.914415 0.964332 0.000000 4 H 5.912368 0.964335 1.517058 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.7704618 0.8422624 0.8406376 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.3294339955 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 off. Nuclear repulsion after empirical dispersion term = 38.3288100349 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003516 -0.000000 -0.000692 Rot= 1.000000 -0.000000 -0.000038 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69874613 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016559 0.000000000 0.000999421 2 8 0.000020381 0.000000000 -0.001000985 3 1 -0.000005123 -0.000000000 0.000001240 4 1 0.000001300 -0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000985 RMS 0.000408405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773360 RMS 0.000332282 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 281 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6607D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04686 R2 -0.00555 0.02453 R3 0.10492 -0.03301 0.62103 R4 -0.02565 0.01384 0.05012 0.59868 A1 -0.01002 -0.00021 0.08485 0.00488 0.15532 A2 -0.02338 0.02407 -0.12081 0.00151 -0.02388 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04845 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14040 0.57295 0.67709 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.63597758D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00006634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20763 -0.00077 0.00000 0.00000 0.00000 12.20763 R2 11.17662 -0.00022 -0.00000 -0.00011 -0.00011 11.17651 R3 1.82232 -0.00014 0.00000 -0.00000 -0.00000 1.82232 R4 1.82233 -0.00000 0.00000 0.00000 0.00000 1.82233 A1 1.81051 -0.00000 -0.00000 0.00001 0.00001 1.81052 A2 2.10637 -0.00032 0.00000 0.00008 0.00008 2.10645 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-4.649213D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.46 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9144 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7348 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6862 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837496 RMS(Int)= 0.00407779 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00407775 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407775 Iteration 1 RMS(Cart)= 0.00189607 RMS(Int)= 0.00092389 Iteration 2 RMS(Cart)= 0.00042958 RMS(Int)= 0.00100161 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103861 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104784 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104997 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105046 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107246 0.000000 -2.478825 2 8 0 -0.214363 -0.000000 3.992289 3 1 0 0.551169 0.000000 3.402273 4 1 0 -0.967566 0.000000 3.390101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.472000 0.000000 3 H 5.917839 0.966519 0.000000 4 H 5.931647 0.964336 1.518784 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8035052 0.8391301 0.8375138 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.2645790195 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 off. Nuclear repulsion after empirical dispersion term = 38.2639556664 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003768 0.000000 -0.011316 Rot= 1.000000 0.000000 0.000037 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69871901 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000017078 0.000000000 0.000994055 2 8 0.001723149 0.000000000 -0.002224106 3 1 -0.001754369 -0.000000000 0.001274202 4 1 0.000048298 -0.000000000 -0.000044150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224106 RMS 0.001064973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116366 RMS 0.000900136 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 282 out of 501 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 R4 A1 R1 0.04686 R2 -0.00555 0.02453 R3 0.10492 -0.03301 0.62103 R4 -0.02565 0.01384 0.05012 0.59868 A1 -0.01002 -0.00021 0.08485 0.00488 0.15532 A2 -0.02338 0.02407 -0.12081 0.00151 -0.02388 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04845 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00661 0.01218 0.14040 0.57286 0.67639 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01893121D-06 EMin= 6.61422680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00806377 RMS(Int)= 0.00003876 Iteration 2 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.23031 -0.00108 0.00000 0.00000 -0.00000 12.23031 R2 11.18309 0.00008 0.00000 0.01587 0.01587 11.19897 R3 1.82646 -0.00212 0.00000 -0.00415 -0.00414 1.82231 R4 1.82233 -0.00001 0.00000 -0.00001 -0.00001 1.82232 A1 1.81052 -0.00012 0.00000 0.00011 0.00011 1.81063 A2 2.11594 0.00011 0.00000 -0.00921 -0.00921 2.10674 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014531 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-4.505680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109351 0.000000 -2.479215 2 8 0 -0.216555 0.000000 3.991897 3 1 0 0.552391 -0.000000 3.409962 4 1 0 -0.964492 -0.000000 3.383194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.472000 0.000000 3 H 5.926239 0.964327 0.000000 4 H 5.924449 0.964329 1.517119 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7352862 0.8391115 0.8374987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.2743093270 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 off. Nuclear repulsion after empirical dispersion term = 38.2736859971 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003499 0.000000 -0.000691 Rot= 1.000000 0.000000 -0.000037 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69872353 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016474 -0.000000000 0.000993686 2 8 0.000020103 -0.000000000 -0.000995169 3 1 -0.000004846 0.000000000 0.000001168 4 1 0.000001217 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995169 RMS 0.000406045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768910 RMS 0.000330372 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 282 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6437D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04683 R2 -0.00555 0.02456 R3 0.10474 -0.03303 0.61992 R4 -0.02568 0.01387 0.04994 0.59867 A1 -0.01005 -0.00019 0.08463 0.00487 0.15530 A2 -0.02334 0.02407 -0.12060 0.00155 -0.02383 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04841 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14043 0.57283 0.67605 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64713145D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00006385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.23031 -0.00077 0.00000 0.00000 0.00000 12.23031 R2 11.19897 -0.00022 -0.00000 -0.00011 -0.00011 11.19886 R3 1.82231 -0.00014 0.00000 -0.00000 -0.00000 1.82231 R4 1.82232 -0.00000 0.00000 0.00000 0.00000 1.82232 A1 1.81063 -0.00000 -0.00000 0.00001 0.00001 1.81064 A2 2.10674 -0.00032 0.00000 0.00008 0.00008 2.10681 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.228904D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.472 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9262 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7416 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.707 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837562 RMS(Int)= 0.00407786 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00407782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407782 Iteration 1 RMS(Cart)= 0.00189629 RMS(Int)= 0.00092394 Iteration 2 RMS(Cart)= 0.00042965 RMS(Int)= 0.00100167 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103868 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104790 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00105004 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105052 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107062 0.000000 -2.487847 2 8 0 -0.214363 0.000000 3.995265 3 1 0 0.551108 -0.000000 3.405179 4 1 0 -0.967690 0.000000 3.393242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.484000 0.000000 3 H 5.929666 0.966514 0.000000 4 H 5.943727 0.964330 1.518845 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7689881 0.8359968 0.8343924 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.2096576981 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 off. Nuclear repulsion after empirical dispersion term = 38.2090349671 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003763 -0.000000 -0.011317 Rot= 1.000000 -0.000000 0.000037 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69869654 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016985 -0.000000000 0.000988313 2 8 0.001723300 -0.000000000 -0.002218635 3 1 -0.001754451 0.000000000 0.001274616 4 1 0.000048135 0.000000000 -0.000044295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218635 RMS 0.001063649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115788 RMS 0.000899259 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 283 out of 501 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 R4 A1 R1 0.04683 R2 -0.00555 0.02456 R3 0.10474 -0.03303 0.61992 R4 -0.02568 0.01387 0.04994 0.59867 A1 -0.01005 -0.00019 0.08463 0.00487 0.15530 A2 -0.02334 0.02407 -0.12060 0.00155 -0.02383 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04841 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14042 0.57273 0.67536 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02309670D-06 EMin= 6.62534244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00804284 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.25298 -0.00107 0.00000 0.00000 -0.00000 12.25298 R2 11.20545 0.00008 0.00000 0.01583 0.01583 11.22128 R3 1.82645 -0.00212 0.00000 -0.00415 -0.00414 1.82230 R4 1.82232 -0.00001 0.00000 -0.00001 -0.00001 1.82231 A1 1.81064 -0.00012 0.00000 0.00011 0.00011 1.81075 A2 2.11630 0.00012 0.00000 -0.00919 -0.00918 2.10712 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014497 0.001800 NO RMS Displacement 0.008039 0.001200 NO Predicted change in Energy=-4.507823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.109157 -0.000000 -2.488237 2 8 0 -0.216548 -0.000000 3.994874 3 1 0 0.552324 0.000000 3.412850 4 1 0 -0.964625 0.000000 3.386352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.484000 0.000000 3 H 5.938045 0.964321 0.000000 4 H 5.936549 0.964322 1.517180 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7004811 0.8359784 0.8343774 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.2193934541 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 off. Nuclear repulsion after empirical dispersion term = 38.2187707459 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003485 -0.000000 -0.000690 Rot= 1.000000 -0.000000 -0.000037 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69870106 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016392 0.000000000 0.000987941 2 8 0.000019754 0.000000000 -0.000989315 3 1 -0.000004456 -0.000000000 0.000001072 4 1 0.000001094 -0.000000000 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989315 RMS 0.000403676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764452 RMS 0.000328458 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 283 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6296D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04681 R2 -0.00555 0.02459 R3 0.10458 -0.03305 0.61896 R4 -0.02570 0.01390 0.04977 0.59867 A1 -0.01008 -0.00017 0.08444 0.00486 0.15528 A2 -0.02331 0.02408 -0.12042 0.00159 -0.02379 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14045 0.57272 0.67516 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65679885D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.25298 -0.00076 0.00000 0.00000 0.00000 12.25298 R2 11.22128 -0.00022 -0.00000 -0.00010 -0.00010 11.22118 R3 1.82230 -0.00014 0.00000 -0.00000 -0.00000 1.82230 R4 1.82231 -0.00000 0.00000 0.00000 0.00000 1.82231 A1 1.81075 -0.00000 -0.00000 0.00001 0.00001 1.81075 A2 2.10712 -0.00032 0.00000 0.00007 0.00007 2.10719 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-6.204951D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.484 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.938 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7483 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7293 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837625 RMS(Int)= 0.00407796 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00407792 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407792 Iteration 1 RMS(Cart)= 0.00189652 RMS(Int)= 0.00092401 Iteration 2 RMS(Cart)= 0.00042972 RMS(Int)= 0.00100174 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103876 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104799 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105012 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105061 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106873 0.000000 -2.496870 2 8 0 -0.214356 -0.000000 3.998241 3 1 0 0.551042 -0.000000 3.408068 4 1 0 -0.967819 0.000000 3.396399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.496000 0.000000 3 H 5.941476 0.966509 0.000000 4 H 5.955824 0.964324 1.518906 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7349101 0.8328810 0.8312884 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.1549435896 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 off. Nuclear repulsion after empirical dispersion term = 38.1543214715 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003758 0.000000 -0.011317 Rot= 1.000000 0.000000 0.000037 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69867420 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016894 0.000000000 0.000982559 2 8 0.001723427 0.000000000 -0.002213213 3 1 -0.001754463 -0.000000000 0.001275099 4 1 0.000047930 -0.000000000 -0.000044445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213213 RMS 0.001062329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115180 RMS 0.000898376 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 284 out of 501 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 R4 A1 R1 0.04681 R2 -0.00555 0.02459 R3 0.10458 -0.03305 0.61896 R4 -0.02570 0.01390 0.04977 0.59867 A1 -0.01008 -0.00017 0.08444 0.00486 0.15528 A2 -0.02331 0.02408 -0.12042 0.00159 -0.02379 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14044 0.57262 0.67447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02802632D-06 EMin= 6.63498180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802718 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.27566 -0.00107 0.00000 0.00000 -0.00000 12.27566 R2 11.22776 0.00008 0.00000 0.01580 0.01580 11.24357 R3 1.82644 -0.00212 0.00000 -0.00415 -0.00414 1.82229 R4 1.82231 -0.00001 0.00000 -0.00001 -0.00001 1.82229 A1 1.81076 -0.00012 0.00000 0.00011 0.00011 1.81087 A2 2.11668 0.00012 0.00000 -0.00916 -0.00916 2.10753 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014471 0.001800 NO RMS Displacement 0.008023 0.001200 NO Predicted change in Energy=-4.510337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108960 0.000000 -2.497259 2 8 0 -0.216537 0.000000 3.997850 3 1 0 0.552252 -0.000000 3.415726 4 1 0 -0.964762 -0.000000 3.389521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.496000 0.000000 3 H 5.949839 0.964316 0.000000 4 H 5.948661 0.964316 1.517240 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.6660059 0.8328627 0.8312735 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.1646850348 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 off. Nuclear repulsion after empirical dispersion term = 38.1640629393 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003473 0.000000 -0.000688 Rot= 1.000000 0.000000 -0.000036 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69867872 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016311 -0.000000000 0.000982180 2 8 0.000019350 -0.000000000 -0.000983424 3 1 -0.000003979 0.000000000 0.000000961 4 1 0.000000940 0.000000000 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983424 RMS 0.000401296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759981 RMS 0.000326539 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 284 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6189D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04679 R2 -0.00555 0.02462 R3 0.10446 -0.03307 0.61820 R4 -0.02573 0.01392 0.04964 0.59867 A1 -0.01011 -0.00015 0.08429 0.00485 0.15527 A2 -0.02329 0.02409 -0.12028 0.00162 -0.02376 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14046 0.57264 0.67444 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66456142D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.27566 -0.00076 0.00000 0.00000 0.00000 12.27566 R2 11.24357 -0.00022 -0.00000 -0.00009 -0.00009 11.24347 R3 1.82229 -0.00014 0.00000 -0.00000 -0.00000 1.82229 R4 1.82229 -0.00000 0.00000 0.00000 0.00000 1.82229 A1 1.81087 -0.00000 -0.00000 0.00001 0.00001 1.81087 A2 2.10753 -0.00032 0.00000 0.00006 0.00007 2.10759 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-7.434034D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.496 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9498 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7549 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7524 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837686 RMS(Int)= 0.00407807 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00407804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407804 Iteration 1 RMS(Cart)= 0.00189677 RMS(Int)= 0.00092409 Iteration 2 RMS(Cart)= 0.00042980 RMS(Int)= 0.00100183 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103885 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104808 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105022 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105070 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106681 0.000000 -2.505892 2 8 0 -0.214345 0.000000 4.001217 3 1 0 0.550971 -0.000000 3.410946 4 1 0 -0.967953 -0.000000 3.399566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.508000 0.000000 3 H 5.953275 0.966504 0.000000 4 H 5.967933 0.964318 1.518967 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7012080 0.8297826 0.8282017 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.1004355206 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 off. Nuclear repulsion after empirical dispersion term = 38.0998140066 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003751 -0.000000 -0.011318 Rot= 1.000000 -0.000000 0.000036 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69865199 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016804 -0.000000000 0.000976784 2 8 0.001723528 -0.000000000 -0.002207812 3 1 -0.001754413 0.000000000 0.001275625 4 1 0.000047690 0.000000000 -0.000044597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207812 RMS 0.001061007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114537 RMS 0.000897484 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 285 out of 501 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 R4 A1 R1 0.04679 R2 -0.00555 0.02462 R3 0.10446 -0.03307 0.61820 R4 -0.02573 0.01392 0.04964 0.59867 A1 -0.01011 -0.00015 0.08429 0.00485 0.15527 A2 -0.02329 0.02409 -0.12028 0.00162 -0.02376 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14046 0.57254 0.67376 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03343781D-06 EMin= 6.64272746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00801741 RMS(Int)= 0.00003831 Iteration 2 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.29834 -0.00106 0.00000 0.00000 -0.00000 12.29834 R2 11.25006 0.00009 0.00000 0.01578 0.01578 11.26584 R3 1.82643 -0.00211 0.00000 -0.00415 -0.00414 1.82228 R4 1.82230 -0.00001 0.00000 -0.00001 -0.00001 1.82228 A1 1.81087 -0.00012 0.00000 0.00011 0.00011 1.81098 A2 2.11708 0.00012 0.00000 -0.00915 -0.00914 2.10794 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014455 0.001800 NO RMS Displacement 0.008013 0.001200 NO Predicted change in Energy=-4.513081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108761 0.000000 -2.506280 2 8 0 -0.216523 0.000000 4.000827 3 1 0 0.552178 -0.000000 3.418596 4 1 0 -0.964900 -0.000000 3.392695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.508000 0.000000 3 H 5.961627 0.964310 0.000000 4 H 5.960779 0.964310 1.517299 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6318119 0.8297644 0.8281869 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.1101827121 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 off. Nuclear repulsion after empirical dispersion term = 38.1095612204 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003463 -0.000000 -0.000687 Rot= 1.000000 -0.000000 -0.000036 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69865651 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016231 -0.000000000 0.000976399 2 8 0.000018910 -0.000000000 -0.000977500 3 1 -0.000003442 0.000000000 0.000000840 4 1 0.000000762 0.000000000 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977500 RMS 0.000398904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755496 RMS 0.000324613 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 285 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6119D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04678 R2 -0.00556 0.02464 R3 0.10439 -0.03309 0.61766 R4 -0.02574 0.01393 0.04954 0.59867 A1 -0.01012 -0.00014 0.08418 0.00485 0.15525 A2 -0.02328 0.02410 -0.12019 0.00164 -0.02374 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14048 0.57258 0.67394 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67012899D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00004923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.29834 -0.00076 0.00000 0.00000 0.00000 12.29834 R2 11.26584 -0.00022 -0.00000 -0.00008 -0.00008 11.26576 R3 1.82228 -0.00014 0.00000 -0.00000 -0.00000 1.82228 R4 1.82228 -0.00000 0.00000 0.00000 0.00000 1.82228 A1 1.81098 -0.00000 -0.00000 0.00001 0.00001 1.81099 A2 2.10794 -0.00032 0.00000 0.00006 0.00006 2.10800 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-8.767883D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.508 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9616 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7616 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7759 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837746 RMS(Int)= 0.00407819 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00407816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407816 Iteration 1 RMS(Cart)= 0.00189702 RMS(Int)= 0.00092417 Iteration 2 RMS(Cart)= 0.00042989 RMS(Int)= 0.00100192 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00103895 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104818 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105032 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105080 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106487 0.000000 -2.514914 2 8 0 -0.214332 0.000000 4.004194 3 1 0 0.550899 -0.000000 3.413820 4 1 0 -0.968087 -0.000000 3.402738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.520000 0.000000 3 H 5.965069 0.966498 0.000000 4 H 5.980046 0.964311 1.519027 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6678079 0.8267014 0.8251321 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.0461323027 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 off. Nuclear repulsion after empirical dispersion term = 38.0455113841 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003745 0.000000 -0.011319 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69862990 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016715 -0.000000000 0.000970987 2 8 0.001723604 -0.000000000 -0.002202402 3 1 -0.001754314 0.000000000 0.001276165 4 1 0.000047425 0.000000000 -0.000044750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202402 RMS 0.001059676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113858 RMS 0.000896579 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 286 out of 501 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 R4 A1 R1 0.04678 R2 -0.00556 0.02464 R3 0.10439 -0.03309 0.61766 R4 -0.02574 0.01393 0.04954 0.59867 A1 -0.01012 -0.00014 0.08418 0.00485 0.15525 A2 -0.02328 0.02410 -0.12019 0.00164 -0.02374 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14047 0.57248 0.67325 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03904960D-06 EMin= 6.64828950D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00801378 RMS(Int)= 0.00003828 Iteration 2 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00106 0.00000 0.00000 -0.00000 12.32101 R2 11.27235 0.00009 0.00000 0.01577 0.01577 11.28812 R3 1.82642 -0.00211 0.00000 -0.00415 -0.00415 1.82227 R4 1.82228 -0.00001 0.00000 -0.00001 -0.00001 1.82227 A1 1.81099 -0.00012 0.00000 0.00011 0.00011 1.81110 A2 2.11748 0.00012 0.00000 -0.00915 -0.00914 2.10835 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014450 0.001800 NO RMS Displacement 0.008010 0.001200 NO Predicted change in Energy=-4.515914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108563 0.000000 -2.515302 2 8 0 -0.216510 0.000000 4.003804 3 1 0 0.552104 -0.000000 3.421467 4 1 0 -0.965039 -0.000000 3.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.520000 0.000000 3 H 5.973417 0.964304 0.000000 4 H 5.972896 0.964304 1.517358 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.5978446 0.8266834 0.8251175 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.0558851261 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 off. Nuclear repulsion after empirical dispersion term = 38.0552642295 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003457 0.000000 -0.000686 Rot= 1.000000 0.000000 -0.000036 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69863443 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016149 -0.000000000 0.000970593 2 8 0.000018454 -0.000000000 -0.000971547 3 1 -0.000002878 0.000000000 0.000000716 4 1 0.000000573 0.000000000 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971547 RMS 0.000396502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750993 RMS 0.000322681 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 286 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6090D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04678 R2 -0.00556 0.02465 R3 0.10436 -0.03311 0.61737 R4 -0.02575 0.01394 0.04947 0.59867 A1 -0.01013 -0.00014 0.08412 0.00484 0.15525 A2 -0.02328 0.02411 -0.12015 0.00165 -0.02373 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14048 0.57256 0.67365 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67335082D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00075 0.00000 0.00000 0.00000 12.32101 R2 11.28812 -0.00022 -0.00000 -0.00007 -0.00007 11.28805 R3 1.82227 -0.00014 0.00000 -0.00000 -0.00000 1.82227 R4 1.82227 -0.00000 0.00000 0.00000 0.00000 1.82227 A1 1.81110 -0.00000 -0.00000 0.00001 0.00001 1.81110 A2 2.10835 -0.00031 0.00000 0.00005 0.00005 2.10840 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.006820D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.52 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9734 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7681 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7993 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837806 RMS(Int)= 0.00407831 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00407827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407827 Iteration 1 RMS(Cart)= 0.00189726 RMS(Int)= 0.00092425 Iteration 2 RMS(Cart)= 0.00042997 RMS(Int)= 0.00100201 Iteration 3 RMS(Cart)= 0.00009748 RMS(Int)= 0.00103905 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104828 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105042 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105091 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106294 0.000000 -2.523936 2 8 0 -0.214319 0.000000 4.007171 3 1 0 0.550827 -0.000000 3.416696 4 1 0 -0.968221 -0.000000 3.405908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.532000 0.000000 3 H 5.976865 0.966493 0.000000 4 H 5.992159 0.964305 1.519086 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6346306 0.8236374 0.8220796 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.9920327407 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 off. Nuclear repulsion after empirical dispersion term = 37.9914124089 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003738 -0.000000 -0.011320 Rot= 1.000000 -0.000000 0.000035 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69860795 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016625 -0.000000000 0.000965162 2 8 0.001723658 -0.000000000 -0.002196957 3 1 -0.001754179 0.000000000 0.001276695 4 1 0.000047146 0.000000000 -0.000044900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196957 RMS 0.001058331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113141 RMS 0.000895661 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 287 out of 501 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 R4 A1 R1 0.04678 R2 -0.00556 0.02465 R3 0.10436 -0.03311 0.61737 R4 -0.02575 0.01394 0.04947 0.59867 A1 -0.01013 -0.00014 0.08412 0.00484 0.15525 A2 -0.02328 0.02411 -0.12015 0.00165 -0.02373 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14048 0.57246 0.67297 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04459542D-06 EMin= 6.65151669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00801622 RMS(Int)= 0.00003831 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.34369 -0.00106 0.00000 0.00000 -0.00000 12.34369 R2 11.29464 0.00009 0.00000 0.01577 0.01578 11.31041 R3 1.82641 -0.00211 0.00000 -0.00415 -0.00415 1.82226 R4 1.82227 -0.00001 0.00000 -0.00001 -0.00001 1.82226 A1 1.81110 -0.00012 0.00000 0.00011 0.00011 1.81121 A2 2.11788 0.00012 0.00000 -0.00915 -0.00914 2.10874 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014455 0.001800 NO RMS Displacement 0.008012 0.001200 NO Predicted change in Energy=-4.518703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108366 0.000000 -2.524324 2 8 0 -0.216499 -0.000000 4.006781 3 1 0 0.552032 -0.000000 3.424345 4 1 0 -0.965174 0.000000 3.399035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.532000 0.000000 3 H 5.985214 0.964299 0.000000 4 H 5.985006 0.964297 1.517417 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5640489 0.8236195 0.8220650 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 38.0017909318 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 off. Nuclear repulsion after empirical dispersion term = 38.0011706217 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003454 -0.000000 -0.000685 Rot= 1.000000 -0.000000 -0.000035 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69861248 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016066 0.000000000 0.000964759 2 8 0.000018000 0.000000000 -0.000965569 3 1 -0.000002317 -0.000000000 0.000000595 4 1 0.000000383 -0.000000000 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965569 RMS 0.000394089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746471 RMS 0.000320739 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 287 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6099D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04678 R2 -0.00557 0.02466 R3 0.10438 -0.03313 0.61732 R4 -0.02576 0.01395 0.04945 0.59867 A1 -0.01013 -0.00014 0.08411 0.00484 0.15525 A2 -0.02328 0.02412 -0.12015 0.00166 -0.02373 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14048 0.57258 0.67359 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67421458D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.34369 -0.00075 0.00000 0.00000 0.00000 12.34369 R2 11.31041 -0.00022 -0.00000 -0.00006 -0.00006 11.31035 R3 1.82226 -0.00014 0.00000 -0.00000 -0.00000 1.82226 R4 1.82226 -0.00000 0.00000 0.00000 0.00000 1.82226 A1 1.81121 -0.00000 -0.00000 0.00001 0.00001 1.81122 A2 2.10874 -0.00031 0.00000 0.00004 0.00004 2.10879 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.123705D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.532 -DE/DX = -0.0007 ! ! R2 R(1,3) 5.9852 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7747 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8221 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837866 RMS(Int)= 0.00407842 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00407838 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407838 Iteration 1 RMS(Cart)= 0.00189750 RMS(Int)= 0.00092433 Iteration 2 RMS(Cart)= 0.00043004 RMS(Int)= 0.00100210 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00103914 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104838 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105051 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105100 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106102 0.000000 -2.532958 2 8 0 -0.214310 0.000000 4.010147 3 1 0 0.550757 -0.000000 3.419578 4 1 0 -0.968352 0.000000 3.409071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.544000 0.000000 3 H 5.988668 0.966488 0.000000 4 H 6.004264 0.964299 1.519145 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6015977 0.8205904 0.8190439 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.9381356426 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 off. Nuclear repulsion after empirical dispersion term = 37.9375158893 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003731 0.000000 -0.011321 Rot= 1.000000 0.000000 0.000035 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69858614 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016535 -0.000000000 0.000959307 2 8 0.001723693 -0.000000000 -0.002191451 3 1 -0.001754023 0.000000000 0.001277190 4 1 0.000046865 0.000000000 -0.000045046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191451 RMS 0.001056967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112389 RMS 0.000894729 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 288 out of 501 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 R4 A1 R1 0.04678 R2 -0.00557 0.02466 R3 0.10438 -0.03313 0.61732 R4 -0.02576 0.01395 0.04945 0.59867 A1 -0.01013 -0.00014 0.08411 0.00484 0.15525 A2 -0.02328 0.02412 -0.12015 0.00166 -0.02373 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14048 0.57248 0.67291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04983353D-06 EMin= 6.65239568D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802434 RMS(Int)= 0.00003840 Iteration 2 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.36637 -0.00105 0.00000 0.00000 -0.00000 12.36637 R2 11.31694 0.00009 0.00000 0.01578 0.01579 11.33273 R3 1.82640 -0.00211 0.00000 -0.00415 -0.00415 1.82225 R4 1.82226 -0.00001 0.00000 -0.00001 -0.00001 1.82225 A1 1.81122 -0.00012 0.00000 0.00011 0.00011 1.81132 A2 2.11827 0.00012 0.00000 -0.00916 -0.00915 2.10912 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014470 0.001800 NO RMS Displacement 0.008020 0.001200 NO Predicted change in Energy=-4.521328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.108173 0.000000 -2.533345 2 8 0 -0.216493 0.000000 4.009758 3 1 0 0.551965 -0.000000 3.427235 4 1 0 -0.965305 -0.000000 3.402190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.544000 0.000000 3 H 5.997024 0.964293 0.000000 4 H 5.997103 0.964291 1.517476 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5303717 0.8205726 0.8190295 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.9478988096 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 off. Nuclear repulsion after empirical dispersion term = 37.9472790776 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003454 0.000000 -0.000684 Rot= 1.000000 0.000000 -0.000035 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69859067 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015979 -0.000000000 0.000958897 2 8 0.000017564 -0.000000000 -0.000959573 3 1 -0.000001786 0.000000000 0.000000484 4 1 0.000000201 0.000000000 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959573 RMS 0.000391666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741928 RMS 0.000318789 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 288 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6146D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04679 R2 -0.00558 0.02466 R3 0.10443 -0.03315 0.61751 R4 -0.02575 0.01394 0.04945 0.59867 A1 -0.01012 -0.00014 0.08415 0.00484 0.15525 A2 -0.02330 0.02412 -0.12020 0.00166 -0.02374 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04835 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14048 0.57263 0.67374 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67283345D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.36637 -0.00074 0.00000 0.00000 0.00000 12.36637 R2 11.33273 -0.00022 -0.00000 -0.00005 -0.00005 11.33268 R3 1.82225 -0.00014 0.00000 -0.00000 -0.00000 1.82225 R4 1.82225 -0.00000 0.00000 0.00000 0.00000 1.82225 A1 1.81132 0.00000 -0.00000 0.00001 0.00001 1.81133 A2 2.10912 -0.00031 0.00000 0.00003 0.00003 2.10916 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.221800D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.544 -DE/DX = -0.0007 ! ! R2 R(1,3) 5.997 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7813 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8439 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837928 RMS(Int)= 0.00407852 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00407848 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407848 Iteration 1 RMS(Cart)= 0.00189773 RMS(Int)= 0.00092439 Iteration 2 RMS(Cart)= 0.00043012 RMS(Int)= 0.00100217 Iteration 3 RMS(Cart)= 0.00009752 RMS(Int)= 0.00103922 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104846 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105059 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105108 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105915 0.000000 -2.541980 2 8 0 -0.214305 0.000000 4.013124 3 1 0 0.550691 -0.000000 3.422471 4 1 0 -0.968479 -0.000000 3.412223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.556000 0.000000 3 H 6.000484 0.966483 0.000000 4 H 6.016357 0.964293 1.519205 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5686366 0.8175603 0.8160251 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.8844398261 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 off. Nuclear repulsion after empirical dispersion term = 37.8838206429 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003724 -0.000000 -0.011322 Rot= 1.000000 -0.000000 0.000035 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69856445 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016443 -0.000000000 0.000953423 2 8 0.001723711 -0.000000000 -0.002185865 3 1 -0.001753860 0.000000000 0.001277628 4 1 0.000046592 0.000000000 -0.000045186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185865 RMS 0.001055582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111603 RMS 0.000893781 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 289 out of 501 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 R4 A1 R1 0.04679 R2 -0.00558 0.02466 R3 0.10443 -0.03315 0.61751 R4 -0.02575 0.01394 0.04945 0.59867 A1 -0.01012 -0.00014 0.08415 0.00484 0.15525 A2 -0.02330 0.02412 -0.12020 0.00166 -0.02374 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04835 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14047 0.57253 0.67306 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05455529D-06 EMin= 6.65103821D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00803750 RMS(Int)= 0.00003853 Iteration 2 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.38904 -0.00105 0.00000 0.00000 -0.00000 12.38904 R2 11.33927 0.00009 0.00000 0.01581 0.01581 11.35508 R3 1.82639 -0.00211 0.00000 -0.00415 -0.00415 1.82224 R4 1.82225 -0.00001 0.00000 -0.00001 -0.00001 1.82223 A1 1.81133 -0.00012 0.00000 0.00011 0.00011 1.81144 A2 2.11865 0.00013 0.00000 -0.00917 -0.00917 2.10948 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014493 0.001800 NO RMS Displacement 0.008033 0.001200 NO Predicted change in Energy=-4.523688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107985 -0.000000 -2.542367 2 8 0 -0.216495 -0.000000 4.012735 3 1 0 0.551902 0.000000 3.430141 4 1 0 -0.965429 0.000000 3.405329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.556000 0.000000 3 H 6.008851 0.964288 0.000000 4 H 6.009184 0.964285 1.517534 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4967667 0.8175425 0.8160107 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.8942074769 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 off. Nuclear repulsion after empirical dispersion term = 37.8935883147 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003456 -0.000000 -0.000683 Rot= 1.000000 -0.000000 -0.000034 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69856899 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015890 0.000000000 0.000953003 2 8 0.000017162 0.000000000 -0.000953561 3 1 -0.000001308 -0.000000000 0.000000386 4 1 0.000000036 -0.000000000 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953561 RMS 0.000389235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737364 RMS 0.000316830 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 289 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6225D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04681 R2 -0.00559 0.02466 R3 0.10453 -0.03317 0.61791 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.01011 -0.00015 0.08422 0.00484 0.15526 A2 -0.02332 0.02413 -0.12030 0.00165 -0.02375 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14047 0.57271 0.67409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66942689D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.38904 -0.00074 0.00000 0.00000 0.00000 12.38904 R2 11.35508 -0.00021 -0.00000 -0.00004 -0.00004 11.35504 R3 1.82224 -0.00013 0.00000 -0.00000 -0.00000 1.82224 R4 1.82223 -0.00000 0.00000 0.00000 0.00000 1.82224 A1 1.81144 0.00000 -0.00000 0.00001 0.00001 1.81144 A2 2.10948 -0.00031 0.00000 0.00003 0.00003 2.10951 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.299441D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.556 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0089 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7878 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8643 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837991 RMS(Int)= 0.00407859 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00407855 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407855 Iteration 1 RMS(Cart)= 0.00189794 RMS(Int)= 0.00092444 Iteration 2 RMS(Cart)= 0.00043018 RMS(Int)= 0.00100223 Iteration 3 RMS(Cart)= 0.00009754 RMS(Int)= 0.00103928 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104852 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105066 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105114 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105732 0.000000 -2.551002 2 8 0 -0.214307 -0.000000 4.016101 3 1 0 0.550631 -0.000000 3.425381 4 1 0 -0.968600 0.000000 3.415359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.568000 0.000000 3 H 6.012317 0.966478 0.000000 4 H 6.028433 0.964287 1.519263 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5356848 0.8145469 0.8130228 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.8309441230 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 off. Nuclear repulsion after empirical dispersion term = 37.8303255016 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003718 0.000000 -0.011323 Rot= 1.000000 0.000000 0.000034 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69854291 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016349 0.000000000 0.000947509 2 8 0.001723716 0.000000000 -0.002180181 3 1 -0.001753703 -0.000000000 0.001277992 4 1 0.000046336 -0.000000000 -0.000045320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180181 RMS 0.001054173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110786 RMS 0.000892819 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 290 out of 501 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 R4 A1 R1 0.04681 R2 -0.00559 0.02466 R3 0.10453 -0.03317 0.61791 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.01011 -0.00015 0.08422 0.00484 0.15526 A2 -0.02332 0.02413 -0.12030 0.00165 -0.02375 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14047 0.57261 0.67340 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05859033D-06 EMin= 6.64766202D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00805486 RMS(Int)= 0.00003871 Iteration 2 RMS(Cart)= 0.00003690 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.41172 -0.00104 0.00000 0.00000 -0.00000 12.41172 R2 11.36163 0.00009 0.00000 0.01584 0.01584 11.37747 R3 1.82638 -0.00211 0.00000 -0.00415 -0.00415 1.82223 R4 1.82224 -0.00001 0.00000 -0.00001 -0.00001 1.82222 A1 1.81144 -0.00012 0.00000 0.00011 0.00011 1.81155 A2 2.11900 0.00013 0.00000 -0.00919 -0.00919 2.10981 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014523 0.001800 NO RMS Displacement 0.008050 0.001200 NO Predicted change in Energy=-4.525697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107803 0.000000 -2.551388 2 8 0 -0.216504 0.000000 4.015712 3 1 0 0.551847 -0.000000 3.433066 4 1 0 -0.965547 -0.000000 3.408448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.568000 0.000000 3 H 6.020700 0.964282 0.000000 4 H 6.021243 0.964279 1.517593 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4631963 0.8145293 0.8130085 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.8407156926 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 off. Nuclear repulsion after empirical dispersion term = 37.8400970921 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003460 0.000000 -0.000682 Rot= 1.000000 0.000000 -0.000034 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69854744 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015797 -0.000000000 0.000947081 2 8 0.000016804 -0.000000000 -0.000947540 3 1 -0.000000902 0.000000000 0.000000304 4 1 -0.000000106 0.000000000 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947540 RMS 0.000386795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732780 RMS 0.000314861 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 290 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6331D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04684 R2 -0.00559 0.02465 R3 0.10465 -0.03319 0.61850 R4 -0.02574 0.01393 0.04955 0.59867 A1 -0.01009 -0.00017 0.08434 0.00485 0.15527 A2 -0.02335 0.02413 -0.12042 0.00163 -0.02378 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04840 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14046 0.57281 0.67460 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66429633D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.41172 -0.00073 0.00000 0.00000 0.00000 12.41172 R2 11.37747 -0.00021 -0.00000 -0.00003 -0.00003 11.37744 R3 1.82223 -0.00013 0.00000 -0.00000 -0.00000 1.82223 R4 1.82222 0.00000 0.00000 0.00000 0.00000 1.82222 A1 1.81155 0.00000 -0.00000 0.00001 0.00001 1.81156 A2 2.10981 -0.00031 0.00000 0.00002 0.00002 2.10983 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.357999D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.568 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0207 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7943 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8832 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838057 RMS(Int)= 0.00407864 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00407860 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407860 Iteration 1 RMS(Cart)= 0.00189814 RMS(Int)= 0.00092448 Iteration 2 RMS(Cart)= 0.00043024 RMS(Int)= 0.00100227 Iteration 3 RMS(Cart)= 0.00009755 RMS(Int)= 0.00103932 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104856 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105070 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105119 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105554 0.000000 -2.560024 2 8 0 -0.214316 0.000000 4.019077 3 1 0 0.550577 -0.000000 3.428309 4 1 0 -0.968714 -0.000000 3.418476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.580000 0.000000 3 H 6.024171 0.966472 0.000000 4 H 6.040489 0.964281 1.519322 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5026928 0.8115501 0.8100371 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.7776473806 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 off. Nuclear repulsion after empirical dispersion term = 37.7770293132 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003712 0.000000 -0.011324 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69852149 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016253 -0.000000000 0.000941567 2 8 0.001723711 -0.000000000 -0.002174388 3 1 -0.001753561 0.000000000 0.001278269 4 1 0.000046103 0.000000000 -0.000045448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174388 RMS 0.001052738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109940 RMS 0.000891843 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 291 out of 501 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 R4 A1 R1 0.04684 R2 -0.00559 0.02465 R3 0.10465 -0.03319 0.61850 R4 -0.02574 0.01393 0.04955 0.59867 A1 -0.01009 -0.00017 0.08434 0.00485 0.15527 A2 -0.02335 0.02413 -0.12042 0.00163 -0.02378 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04840 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14046 0.57271 0.67391 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06181064D-06 EMin= 6.64256673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00807546 RMS(Int)= 0.00003892 Iteration 2 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.43440 -0.00104 0.00000 0.00000 -0.00000 12.43440 R2 11.38403 0.00009 0.00000 0.01587 0.01588 11.39991 R3 1.82637 -0.00211 0.00000 -0.00415 -0.00415 1.82222 R4 1.82223 -0.00001 0.00000 -0.00001 -0.00001 1.82221 A1 1.81156 -0.00012 0.00000 0.00011 0.00011 1.81167 A2 2.11932 0.00013 0.00000 -0.00922 -0.00921 2.11011 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014559 0.001800 NO RMS Displacement 0.008071 0.001200 NO Predicted change in Energy=-4.527293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107627 0.000000 -2.560410 2 8 0 -0.216523 0.000000 4.018689 3 1 0 0.551798 -0.000000 3.436013 4 1 0 -0.965656 -0.000000 3.411546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.580000 0.000000 3 H 6.032572 0.964276 0.000000 4 H 6.033280 0.964273 1.517651 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4296334 0.8115326 0.8100229 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.7874222594 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 off. Nuclear repulsion after empirical dispersion term = 37.7868042125 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003466 -0.000000 -0.000682 Rot= 1.000000 -0.000000 -0.000033 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69852603 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015700 -0.000000000 0.000941130 2 8 0.000016498 -0.000000000 -0.000941513 3 1 -0.000000579 0.000000000 0.000000241 4 1 -0.000000220 0.000000000 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941513 RMS 0.000384349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728177 RMS 0.000312883 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 291 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6457D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04687 R2 -0.00560 0.02463 R3 0.10480 -0.03320 0.61924 R4 -0.02573 0.01392 0.04963 0.59867 A1 -0.01007 -0.00018 0.08448 0.00485 0.15528 A2 -0.02338 0.02413 -0.12058 0.00162 -0.02381 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04843 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14045 0.57293 0.67525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65779938D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.43440 -0.00073 0.00000 0.00000 0.00000 12.43440 R2 11.39991 -0.00021 -0.00000 -0.00002 -0.00002 11.39988 R3 1.82222 -0.00013 0.00000 -0.00000 -0.00000 1.82222 R4 1.82221 0.00000 0.00000 0.00000 0.00000 1.82221 A1 1.81167 0.00000 -0.00000 0.00001 0.00001 1.81167 A2 2.11011 -0.00030 0.00000 0.00002 0.00002 2.11012 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.400452D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.58 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0326 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8008 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9002 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838124 RMS(Int)= 0.00407866 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00407863 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407863 Iteration 1 RMS(Cart)= 0.00189831 RMS(Int)= 0.00092449 Iteration 2 RMS(Cart)= 0.00043028 RMS(Int)= 0.00100228 Iteration 3 RMS(Cart)= 0.00009757 RMS(Int)= 0.00103934 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104858 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105072 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105121 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105382 0.000000 -2.569046 2 8 0 -0.214335 0.000000 4.022054 3 1 0 0.550530 -0.000000 3.431258 4 1 0 -0.968820 -0.000000 3.421572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.592000 0.000000 3 H 6.036047 0.966467 0.000000 4 H 6.052523 0.964275 1.519381 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.4696256 0.8085698 0.8070678 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.7245484624 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 off. Nuclear repulsion after empirical dispersion term = 37.7239309410 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003706 0.000000 -0.011325 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69850021 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016154 -0.000000000 0.000935600 2 8 0.001723697 -0.000000000 -0.002168480 3 1 -0.001753441 0.000000000 0.001278449 4 1 0.000045898 0.000000000 -0.000045569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168480 RMS 0.001051278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109067 RMS 0.000890854 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 292 out of 501 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 R4 A1 R1 0.04687 R2 -0.00560 0.02463 R3 0.10480 -0.03320 0.61924 R4 -0.02573 0.01392 0.04963 0.59867 A1 -0.01007 -0.00018 0.08448 0.00485 0.15528 A2 -0.02338 0.02413 -0.12058 0.00162 -0.02381 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04843 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14044 0.57283 0.67456 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06413215D-06 EMin= 6.63610809D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00809827 RMS(Int)= 0.00003916 Iteration 2 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.45707 -0.00103 0.00000 0.00000 -0.00000 12.45707 R2 11.40648 0.00010 0.00000 0.01591 0.01592 11.42239 R3 1.82636 -0.00211 0.00000 -0.00415 -0.00415 1.82221 R4 1.82222 -0.00001 0.00000 -0.00001 -0.00001 1.82220 A1 1.81167 -0.00012 0.00000 0.00011 0.00011 1.81178 A2 2.11961 0.00013 0.00000 -0.00925 -0.00924 2.11037 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014599 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-4.528438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107458 0.000000 -2.569432 2 8 0 -0.216551 0.000000 4.021666 3 1 0 0.551758 -0.000000 3.438983 4 1 0 -0.965756 -0.000000 3.414621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.592000 0.000000 3 H 6.044469 0.964271 0.000000 4 H 6.045293 0.964267 1.517710 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3960624 0.8085525 0.8070537 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.7343260227 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 off. Nuclear repulsion after empirical dispersion term = 37.7337085216 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003473 -0.000000 -0.000681 Rot= 1.000000 -0.000000 -0.000033 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69850475 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015599 -0.000000000 0.000935154 2 8 0.000016248 -0.000000000 -0.000935484 3 1 -0.000000346 0.000000000 0.000000198 4 1 -0.000000303 0.000000000 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935484 RMS 0.000381898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723556 RMS 0.000310898 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 292 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6598D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04690 R2 -0.00561 0.02462 R3 0.10497 -0.03321 0.62009 R4 -0.02571 0.01390 0.04973 0.59867 A1 -0.01004 -0.00020 0.08464 0.00486 0.15530 A2 -0.02341 0.02413 -0.12075 0.00159 -0.02384 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04846 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14043 0.57307 0.67600 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65032453D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.45707 -0.00072 0.00000 0.00000 0.00000 12.45707 R2 11.42239 -0.00021 -0.00000 -0.00002 -0.00002 11.42237 R3 1.82221 -0.00013 0.00000 -0.00000 -0.00000 1.82221 R4 1.82220 0.00000 0.00000 0.00000 0.00000 1.82220 A1 1.81178 0.00000 -0.00000 0.00001 0.00001 1.81179 A2 2.11037 -0.00030 0.00000 0.00001 0.00001 2.11038 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.430286D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.592 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0445 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8073 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9154 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838194 RMS(Int)= 0.00407866 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00407862 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407862 Iteration 1 RMS(Cart)= 0.00189847 RMS(Int)= 0.00092449 Iteration 2 RMS(Cart)= 0.00043031 RMS(Int)= 0.00100228 Iteration 3 RMS(Cart)= 0.00009757 RMS(Int)= 0.00103933 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104858 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105071 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105120 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105218 0.000000 -2.578068 2 8 0 -0.214362 0.000000 4.025030 3 1 0 0.550491 -0.000000 3.434229 4 1 0 -0.968918 -0.000000 3.424647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.604000 0.000000 3 H 6.047947 0.966461 0.000000 4 H 6.064533 0.964269 1.519440 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4364631 0.8056059 0.8041148 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.6716462473 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 off. Nuclear repulsion after empirical dispersion term = 37.6710292642 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003701 -0.000000 -0.011325 Rot= 1.000000 -0.000000 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69847907 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016053 -0.000000000 0.000929610 2 8 0.001723676 -0.000000000 -0.002162455 3 1 -0.001753348 0.000000000 0.001278529 4 1 0.000045725 0.000000000 -0.000045685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162455 RMS 0.001049792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108171 RMS 0.000889852 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 293 out of 501 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 R4 A1 R1 0.04690 R2 -0.00561 0.02462 R3 0.10497 -0.03321 0.62009 R4 -0.02571 0.01390 0.04973 0.59867 A1 -0.01004 -0.00020 0.08464 0.00486 0.15530 A2 -0.02341 0.02413 -0.12075 0.00159 -0.02384 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04846 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14042 0.57297 0.67531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06551397D-06 EMin= 6.62867285D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00812224 RMS(Int)= 0.00003941 Iteration 2 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.47975 -0.00103 0.00000 0.00000 -0.00000 12.47975 R2 11.42896 0.00010 0.00000 0.01595 0.01596 11.44492 R3 1.82635 -0.00211 0.00000 -0.00415 -0.00415 1.82220 R4 1.82220 -0.00001 0.00000 -0.00001 -0.00001 1.82219 A1 1.81179 -0.00012 0.00000 0.00011 0.00011 1.81189 A2 2.11987 0.00013 0.00000 -0.00928 -0.00927 2.11060 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014640 0.001800 NO RMS Displacement 0.008118 0.001200 NO Predicted change in Energy=-4.529111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107295 -0.000000 -2.578453 2 8 0 -0.216589 -0.000000 4.024642 3 1 0 0.551725 0.000000 3.441976 4 1 0 -0.965849 0.000000 3.417674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.604000 0.000000 3 H 6.056391 0.964265 0.000000 4 H 6.057281 0.964262 1.517769 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3624784 0.8055887 0.8041008 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.6814258676 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 off. Nuclear repulsion after empirical dispersion term = 37.6808089045 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003481 -0.000000 -0.000681 Rot= 1.000000 -0.000000 -0.000033 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69848361 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015494 0.000000000 0.000929156 2 8 0.000016054 0.000000000 -0.000929458 3 1 -0.000000204 -0.000000000 0.000000175 4 1 -0.000000356 -0.000000000 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929458 RMS 0.000379443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718922 RMS 0.000308906 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 293 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6747D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04693 R2 -0.00561 0.02460 R3 0.10515 -0.03322 0.62101 R4 -0.02569 0.01389 0.04984 0.59867 A1 -0.01001 -0.00022 0.08482 0.00487 0.15532 A2 -0.02345 0.02413 -0.12093 0.00157 -0.02388 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04850 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14041 0.57321 0.67682 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64226777D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.47975 -0.00072 0.00000 0.00000 0.00000 12.47975 R2 11.44492 -0.00021 -0.00000 -0.00002 -0.00002 11.44490 R3 1.82220 -0.00013 0.00000 -0.00000 -0.00000 1.82220 R4 1.82219 0.00000 0.00000 0.00000 0.00000 1.82219 A1 1.81189 0.00000 -0.00000 0.00001 0.00001 1.81190 A2 2.11060 -0.00030 0.00000 0.00001 0.00001 2.11061 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.450479D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.604 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0564 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8138 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9286 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838267 RMS(Int)= 0.00407862 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00407858 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407858 Iteration 1 RMS(Cart)= 0.00189860 RMS(Int)= 0.00092446 Iteration 2 RMS(Cart)= 0.00043034 RMS(Int)= 0.00100225 Iteration 3 RMS(Cart)= 0.00009758 RMS(Int)= 0.00103930 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104854 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105068 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105117 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105059 -0.000000 -2.587090 2 8 0 -0.214399 -0.000000 4.028007 3 1 0 0.550460 0.000000 3.437222 4 1 0 -0.969009 0.000000 3.427700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.616000 0.000000 3 H 6.059871 0.966455 0.000000 4 H 6.076520 0.964263 1.519498 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4031999 0.8026583 0.8011780 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.6189396278 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 off. Nuclear repulsion after empirical dispersion term = 37.6183231753 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003697 0.000000 -0.011326 Rot= 1.000000 0.000000 0.000032 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69845807 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015950 0.000000000 0.000923604 2 8 0.001723649 0.000000000 -0.002156317 3 1 -0.001753284 -0.000000000 0.001278509 4 1 0.000045584 -0.000000000 -0.000045796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156317 RMS 0.001048282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107252 RMS 0.000888840 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 294 out of 501 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 R4 A1 R1 0.04693 R2 -0.00561 0.02460 R3 0.10515 -0.03322 0.62101 R4 -0.02569 0.01389 0.04984 0.59867 A1 -0.01001 -0.00022 0.08482 0.00487 0.15532 A2 -0.02345 0.02413 -0.12093 0.00157 -0.02388 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04850 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14041 0.57312 0.67613 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06595640D-06 EMin= 6.62065542D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814641 RMS(Int)= 0.00003966 Iteration 2 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.50243 -0.00102 0.00000 0.00000 -0.00000 12.50243 R2 11.45150 0.00010 0.00000 0.01599 0.01600 11.46750 R3 1.82634 -0.00211 0.00000 -0.00415 -0.00415 1.82219 R4 1.82219 -0.00001 0.00000 -0.00001 -0.00001 1.82218 A1 1.81190 -0.00012 0.00000 0.00011 0.00011 1.81201 A2 2.12010 0.00014 0.00000 -0.00931 -0.00930 2.11080 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014682 0.001800 NO RMS Displacement 0.008142 0.001200 NO Predicted change in Energy=-4.529315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.107139 -0.000000 -2.587475 2 8 0 -0.216636 -0.000000 4.027618 3 1 0 0.551701 0.000000 3.444991 4 1 0 -0.965932 0.000000 3.420704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.616000 0.000000 3 H 6.068337 0.964259 0.000000 4 H 6.069246 0.964256 1.517827 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3288868 0.8026412 0.8011640 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.6287207153 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 off. Nuclear repulsion after empirical dispersion term = 37.6281042825 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003489 -0.000000 -0.000680 Rot= 1.000000 -0.000000 -0.000032 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69846260 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015386 0.000000000 0.000923142 2 8 0.000015916 0.000000000 -0.000923438 3 1 -0.000000151 -0.000000000 0.000000171 4 1 -0.000000379 -0.000000000 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923438 RMS 0.000376986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714277 RMS 0.000306909 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 294 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6897D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04696 R2 -0.00562 0.02458 R3 0.10532 -0.03322 0.62196 R4 -0.02568 0.01387 0.04995 0.59867 A1 -0.00998 -0.00024 0.08500 0.00487 0.15534 A2 -0.02348 0.02413 -0.12111 0.00155 -0.02392 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04853 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14039 0.57335 0.67768 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.63401217D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.50243 -0.00071 0.00000 0.00000 0.00000 12.50243 R2 11.46750 -0.00021 -0.00000 -0.00001 -0.00001 11.46748 R3 1.82219 -0.00013 0.00000 -0.00000 -0.00000 1.82219 R4 1.82218 0.00000 0.00000 0.00000 0.00000 1.82218 A1 1.81201 0.00000 -0.00000 0.00001 0.00001 1.81201 A2 2.11080 -0.00030 0.00000 0.00001 0.00001 2.11081 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.463063D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.616 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0683 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8203 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.94 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838342 RMS(Int)= 0.00407856 Iteration 2 RMS(Cart)= 0.00001711 RMS(Int)= 0.00407852 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407852 Iteration 1 RMS(Cart)= 0.00189871 RMS(Int)= 0.00092442 Iteration 2 RMS(Cart)= 0.00043035 RMS(Int)= 0.00100220 Iteration 3 RMS(Cart)= 0.00009758 RMS(Int)= 0.00103925 Iteration 4 RMS(Cart)= 0.00002213 RMS(Int)= 0.00104849 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105063 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105111 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104907 0.000000 -2.596112 2 8 0 -0.214445 -0.000000 4.030983 3 1 0 0.550436 0.000000 3.440236 4 1 0 -0.969091 0.000000 3.430731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.628000 0.000000 3 H 6.071817 0.966450 0.000000 4 H 6.088485 0.964258 1.519557 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3698437 0.7997269 0.7982572 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.5664275093 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 off. Nuclear repulsion after empirical dispersion term = 37.5658115799 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003693 0.000000 -0.011326 Rot= 1.000000 0.000000 0.000032 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69843720 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015845 0.000000000 0.000917587 2 8 0.001723618 0.000000000 -0.002150075 3 1 -0.001753248 -0.000000000 0.001278391 4 1 0.000045474 -0.000000000 -0.000045903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150075 RMS 0.001046750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106313 RMS 0.000887819 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 295 out of 501 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 R4 A1 R1 0.04696 R2 -0.00562 0.02458 R3 0.10532 -0.03322 0.62196 R4 -0.02568 0.01387 0.04995 0.59867 A1 -0.00998 -0.00024 0.08500 0.00487 0.15534 A2 -0.02348 0.02413 -0.12111 0.00155 -0.02392 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04853 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00661 0.01218 0.14039 0.57326 0.67698 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06549652D-06 EMin= 6.61243749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00816988 RMS(Int)= 0.00003990 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.52510 -0.00102 0.00000 0.00000 -0.00000 12.52510 R2 11.47407 0.00010 0.00000 0.01604 0.01604 11.49011 R3 1.82633 -0.00211 0.00000 -0.00415 -0.00415 1.82218 R4 1.82218 -0.00001 0.00000 -0.00001 -0.00001 1.82217 A1 1.81201 -0.00012 0.00000 0.00011 0.00011 1.81212 A2 2.12030 0.00014 0.00000 -0.00933 -0.00933 2.11097 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014723 0.001800 NO RMS Displacement 0.008165 0.001200 NO Predicted change in Energy=-4.529070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106989 -0.000000 -2.596497 2 8 0 -0.216692 -0.000000 4.030595 3 1 0 0.551683 0.000000 3.448027 4 1 0 -0.966008 0.000000 3.423714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.628000 0.000000 3 H 6.080306 0.964254 0.000000 4 H 6.081188 0.964251 1.517886 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2953016 0.7997098 0.7982433 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.5762095178 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 off. Nuclear repulsion after empirical dispersion term = 37.5755936079 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003496 -0.000000 -0.000680 Rot= 1.000000 -0.000000 -0.000032 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69844174 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015276 0.000000000 0.000917118 2 8 0.000015829 0.000000000 -0.000917428 3 1 -0.000000179 -0.000000000 0.000000185 4 1 -0.000000374 -0.000000000 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917428 RMS 0.000374529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709626 RMS 0.000304908 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 295 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7042D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04700 R2 -0.00562 0.02455 R3 0.10550 -0.03322 0.62292 R4 -0.02566 0.01385 0.05007 0.59867 A1 -0.00995 -0.00026 0.08518 0.00488 0.15536 A2 -0.02352 0.02412 -0.12129 0.00152 -0.02396 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04856 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14037 0.57350 0.67853 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62591109D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.52510 -0.00071 -0.00000 0.00000 0.00000 12.52510 R2 11.49011 -0.00021 0.00000 -0.00001 -0.00001 11.49010 R3 1.82218 -0.00013 -0.00000 -0.00000 -0.00000 1.82218 R4 1.82217 0.00000 -0.00000 0.00000 0.00000 1.82217 A1 1.81212 0.00000 0.00000 0.00001 0.00001 1.81212 A2 2.11097 -0.00030 -0.00000 0.00001 0.00001 2.11098 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.468755D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.628 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0803 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8268 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9498 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838419 RMS(Int)= 0.00407847 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00407843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407843 Iteration 1 RMS(Cart)= 0.00189880 RMS(Int)= 0.00092436 Iteration 2 RMS(Cart)= 0.00043035 RMS(Int)= 0.00100213 Iteration 3 RMS(Cart)= 0.00009757 RMS(Int)= 0.00103917 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104841 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105055 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105104 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104760 0.000000 -2.605134 2 8 0 -0.214499 0.000000 4.033959 3 1 0 0.550419 -0.000000 3.443270 4 1 0 -0.969166 -0.000000 3.433742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.640000 0.000000 3 H 6.083786 0.966444 0.000000 4 H 6.100428 0.964252 1.519615 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3364139 0.7968114 0.7953523 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.5141088089 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 off. Nuclear repulsion after empirical dispersion term = 37.5134933952 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003689 0.000000 -0.011327 Rot= 1.000000 0.000000 0.000032 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69841647 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015739 -0.000000000 0.000911564 2 8 0.001723582 -0.000000000 -0.002143740 3 1 -0.001753238 0.000000000 0.001278183 4 1 0.000045394 0.000000000 -0.000046007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143740 RMS 0.001045200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105356 RMS 0.000886790 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 296 out of 501 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 R4 A1 R1 0.04700 R2 -0.00562 0.02455 R3 0.10550 -0.03322 0.62292 R4 -0.02566 0.01385 0.05007 0.59867 A1 -0.00995 -0.00026 0.08518 0.00488 0.15536 A2 -0.02352 0.02412 -0.12129 0.00152 -0.02396 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.04856 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00660 0.01218 0.14037 0.57341 0.67782 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06420269D-06 EMin= 6.60437132D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819190 RMS(Int)= 0.00004013 Iteration 2 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.54778 -0.00101 0.00000 0.00000 -0.00000 12.54778 R2 11.49669 0.00010 0.00000 0.01607 0.01608 11.51277 R3 1.82631 -0.00211 0.00000 -0.00415 -0.00415 1.82217 R4 1.82217 -0.00001 0.00000 -0.00001 -0.00001 1.82216 A1 1.81213 -0.00012 0.00000 0.00011 0.00011 1.81223 A2 2.12047 0.00014 0.00000 -0.00936 -0.00935 2.11111 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014761 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-4.528411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106845 -0.000000 -2.605519 2 8 0 -0.216756 -0.000000 4.033571 3 1 0 0.551671 0.000000 3.451081 4 1 0 -0.966077 0.000000 3.426705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.640000 0.000000 3 H 6.092294 0.964248 0.000000 4 H 6.093111 0.964245 1.517944 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.2617441 0.7967945 0.7953385 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.5238912535 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 off. Nuclear repulsion after empirical dispersion term = 37.5232758590 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003503 -0.000000 -0.000679 Rot= 1.000000 -0.000000 -0.000031 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69842100 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015162 0.000000000 0.000911088 2 8 0.000015787 0.000000000 -0.000911432 3 1 -0.000000280 -0.000000000 0.000000214 4 1 -0.000000345 -0.000000000 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911432 RMS 0.000372074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704974 RMS 0.000302907 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 296 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7178D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00563 0.02453 R3 0.10566 -0.03322 0.62383 R4 -0.02564 0.01384 0.05017 0.59867 A1 -0.00992 -0.00028 0.08536 0.00489 0.15537 A2 -0.02355 0.02412 -0.12146 0.00150 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04859 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01218 0.14036 0.57363 0.67935 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.61827546D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.54778 -0.00070 -0.00000 0.00000 0.00000 12.54778 R2 11.51277 -0.00020 0.00000 -0.00002 -0.00002 11.51275 R3 1.82217 -0.00013 -0.00000 -0.00000 -0.00000 1.82216 R4 1.82216 0.00000 -0.00000 0.00000 0.00000 1.82216 A1 1.81223 0.00000 0.00000 0.00001 0.00001 1.81224 A2 2.11111 -0.00030 -0.00000 0.00001 0.00001 2.11113 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.467827D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.64 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0923 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8332 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9579 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838498 RMS(Int)= 0.00407835 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00407831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407831 Iteration 1 RMS(Cart)= 0.00189887 RMS(Int)= 0.00092428 Iteration 2 RMS(Cart)= 0.00043034 RMS(Int)= 0.00100204 Iteration 3 RMS(Cart)= 0.00009756 RMS(Int)= 0.00103908 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104832 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00105045 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105094 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104619 -0.000000 -2.614156 2 8 0 -0.214561 -0.000000 4.036936 3 1 0 0.550408 0.000000 3.446322 4 1 0 -0.969235 0.000000 3.436736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.652000 0.000000 3 H 6.095773 0.966438 0.000000 4 H 6.112352 0.964247 1.519673 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3029389 0.7939119 0.7924633 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.4619824544 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 off. Nuclear repulsion after empirical dispersion term = 37.4613675491 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003686 -0.000000 -0.011327 Rot= 1.000000 -0.000000 0.000031 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69839587 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015631 0.000000000 0.000905543 2 8 0.001723542 0.000000000 -0.002137327 3 1 -0.001753251 -0.000000000 0.001277893 4 1 0.000045340 -0.000000000 -0.000046109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137327 RMS 0.001043635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104383 RMS 0.000885756 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 297 out of 501 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 R4 A1 R1 0.04702 R2 -0.00563 0.02453 R3 0.10566 -0.03322 0.62383 R4 -0.02564 0.01384 0.05017 0.59867 A1 -0.00992 -0.00028 0.08536 0.00489 0.15537 A2 -0.02355 0.02412 -0.12146 0.00150 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04859 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00660 0.01218 0.14035 0.57354 0.67864 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.06216845D-06 EMin= 6.59676697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821183 RMS(Int)= 0.00004034 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.57046 -0.00101 0.00000 0.00000 -0.00000 12.57046 R2 11.51934 0.00010 0.00000 0.01611 0.01611 11.53546 R3 1.82630 -0.00210 0.00000 -0.00415 -0.00415 1.82215 R4 1.82216 -0.00001 0.00000 -0.00001 -0.00001 1.82215 A1 1.81224 -0.00012 0.00000 0.00011 0.00011 1.81234 A2 2.12061 0.00014 0.00000 -0.00939 -0.00938 2.11123 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014796 0.001800 NO RMS Displacement 0.008207 0.001200 NO Predicted change in Energy=-4.527386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106705 -0.000000 -2.614541 2 8 0 -0.216827 -0.000000 4.036547 3 1 0 0.551665 0.000000 3.454152 4 1 0 -0.966140 0.000000 3.429680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.652000 0.000000 3 H 6.104300 0.964243 0.000000 4 H 6.105017 0.964240 1.518003 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2282405 0.7938950 0.7924495 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.4717649211 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 off. Nuclear repulsion after empirical dispersion term = 37.4711500347 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003509 -0.000000 -0.000679 Rot= 1.000000 -0.000000 -0.000031 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69840041 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015047 0.000000000 0.000905062 2 8 0.000015783 0.000000000 -0.000905454 3 1 -0.000000439 -0.000000000 0.000000257 4 1 -0.000000297 -0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905454 RMS 0.000369624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700325 RMS 0.000300907 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 297 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7301D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00563 0.02451 R3 0.10581 -0.03322 0.62468 R4 -0.02563 0.01382 0.05027 0.59868 A1 -0.00989 -0.00030 0.08552 0.00489 0.15539 A2 -0.02357 0.02411 -0.12161 0.00148 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01218 0.14034 0.57375 0.68011 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.61136365D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.57046 -0.00070 -0.00000 0.00000 0.00000 12.57046 R2 11.53546 -0.00020 0.00000 -0.00002 -0.00002 11.53544 R3 1.82215 -0.00013 -0.00000 -0.00000 -0.00000 1.82215 R4 1.82215 0.00000 -0.00000 0.00000 0.00000 1.82215 A1 1.81234 0.00000 0.00000 0.00001 0.00001 1.81235 A2 2.11123 -0.00029 -0.00000 0.00001 0.00001 2.11125 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.459853D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.652 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1043 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8397 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9648 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838579 RMS(Int)= 0.00407822 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00407818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407818 Iteration 1 RMS(Cart)= 0.00189893 RMS(Int)= 0.00092419 Iteration 2 RMS(Cart)= 0.00043033 RMS(Int)= 0.00100194 Iteration 3 RMS(Cart)= 0.00009755 RMS(Int)= 0.00103897 Iteration 4 RMS(Cart)= 0.00002212 RMS(Int)= 0.00104820 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105034 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105083 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104483 -0.000000 -2.623178 2 8 0 -0.214629 -0.000000 4.039912 3 1 0 0.550403 0.000000 3.449390 4 1 0 -0.969298 0.000000 3.439714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.664000 0.000000 3 H 6.107778 0.966432 0.000000 4 H 6.124260 0.964242 1.519731 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2694544 0.7910282 0.7895899 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.4100473838 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 off. Nuclear repulsion after empirical dispersion term = 37.4094329797 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003684 -0.000000 -0.011327 Rot= 1.000000 -0.000000 0.000031 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69837542 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015524 0.000000000 0.000899531 2 8 0.001723498 0.000000000 -0.002130853 3 1 -0.001753282 -0.000000000 0.001277533 4 1 0.000045307 -0.000000000 -0.000046211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130853 RMS 0.001042059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103397 RMS 0.000884719 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 298 out of 501 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 R4 A1 R1 0.04705 R2 -0.00563 0.02451 R3 0.10581 -0.03322 0.62468 R4 -0.02563 0.01382 0.05027 0.59868 A1 -0.00989 -0.00030 0.08552 0.00489 0.15539 A2 -0.02357 0.02411 -0.12161 0.00148 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04862 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00659 0.01218 0.14033 0.57367 0.67940 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05950489D-06 EMin= 6.58988221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822923 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.59313 -0.00100 0.00000 0.00000 -0.00000 12.59313 R2 11.54203 0.00010 0.00000 0.01614 0.01614 11.55817 R3 1.82629 -0.00210 0.00000 -0.00415 -0.00415 1.82214 R4 1.82215 -0.00001 0.00000 -0.00001 -0.00001 1.82214 A1 1.81235 -0.00012 0.00000 0.00011 0.00011 1.81246 A2 2.12073 0.00014 0.00000 -0.00941 -0.00940 2.11133 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014826 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-4.526052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106569 -0.000000 -2.623563 2 8 0 -0.216903 -0.000000 4.039523 3 1 0 0.551663 0.000000 3.457235 4 1 0 -0.966198 0.000000 3.432642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.664000 0.000000 3 H 6.116321 0.964237 0.000000 4 H 6.116910 0.964235 1.518061 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1948208 0.7910114 0.7895763 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.4198295363 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 off. Nuclear repulsion after empirical dispersion term = 37.4192151508 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003513 -0.000000 -0.000679 Rot= 1.000000 -0.000000 -0.000030 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69837995 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014931 0.000000000 0.000899046 2 8 0.000015808 0.000000000 -0.000899497 3 1 -0.000000645 -0.000000000 0.000000309 4 1 -0.000000233 -0.000000000 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899497 RMS 0.000367180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695685 RMS 0.000298910 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 298 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7407D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00563 0.02449 R3 0.10595 -0.03322 0.62545 R4 -0.02561 0.01381 0.05035 0.59868 A1 -0.00987 -0.00031 0.08567 0.00490 0.15540 A2 -0.02360 0.02410 -0.12173 0.00146 -0.02406 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01218 0.14032 0.57387 0.68079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.60537534D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.59313 -0.00070 -0.00000 0.00000 0.00000 12.59313 R2 11.55817 -0.00020 0.00000 -0.00002 -0.00002 11.55815 R3 1.82214 -0.00013 -0.00000 -0.00000 -0.00000 1.82214 R4 1.82214 0.00000 -0.00000 0.00000 0.00000 1.82214 A1 1.81246 0.00000 0.00000 0.00001 0.00001 1.81246 A2 2.11133 -0.00029 -0.00000 0.00002 0.00002 2.11135 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.444296D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.664 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1163 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8461 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9705 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838661 RMS(Int)= 0.00407807 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00407803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407803 Iteration 1 RMS(Cart)= 0.00189898 RMS(Int)= 0.00092409 Iteration 2 RMS(Cart)= 0.00043030 RMS(Int)= 0.00100182 Iteration 3 RMS(Cart)= 0.00009754 RMS(Int)= 0.00103885 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104808 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105021 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105070 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104350 -0.000000 -2.632200 2 8 0 -0.214703 -0.000000 4.042888 3 1 0 0.550402 0.000000 3.452470 4 1 0 -0.969356 0.000000 3.442680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.676000 0.000000 3 H 6.119796 0.966426 0.000000 4 H 6.136155 0.964236 1.519789 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2360009 0.7881602 0.7867322 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.3583025457 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 off. Nuclear repulsion after empirical dispersion term = 37.3576886358 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003681 0.000000 -0.011327 Rot= 1.000000 0.000000 0.000030 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69835510 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015416 0.000000000 0.000893536 2 8 0.001723448 0.000000000 -0.002124338 3 1 -0.001753325 -0.000000000 0.001277115 4 1 0.000045292 -0.000000000 -0.000046313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124338 RMS 0.001040477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102397 RMS 0.000883681 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 299 out of 501 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 R4 A1 R1 0.04707 R2 -0.00563 0.02449 R3 0.10595 -0.03322 0.62545 R4 -0.02561 0.01381 0.05035 0.59868 A1 -0.00987 -0.00031 0.08567 0.00490 0.15540 A2 -0.02360 0.02410 -0.12173 0.00146 -0.02406 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14032 0.57378 0.68008 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05633350D-06 EMin= 6.58391642D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824380 RMS(Int)= 0.00004068 Iteration 2 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.61581 -0.00100 0.00000 0.00000 -0.00000 12.61581 R2 11.56474 0.00011 0.00000 0.01616 0.01617 11.58091 R3 1.82628 -0.00210 0.00000 -0.00415 -0.00415 1.82213 R4 1.82214 -0.00001 0.00000 -0.00001 -0.00001 1.82213 A1 1.81246 -0.00012 0.00000 0.00011 0.00011 1.81257 A2 2.12084 0.00014 0.00000 -0.00942 -0.00942 2.11142 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014852 0.001800 NO RMS Displacement 0.008239 0.001200 NO Predicted change in Energy=-4.524469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106436 -0.000000 -2.632585 2 8 0 -0.216983 -0.000000 4.042500 3 1 0 0.551665 0.000000 3.460329 4 1 0 -0.966252 0.000000 3.435594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.676000 0.000000 3 H 6.128352 0.964232 0.000000 4 H 6.128791 0.964229 1.518119 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1615164 0.7881435 0.7867186 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.3680841266 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 off. Nuclear repulsion after empirical dispersion term = 37.3674702350 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003516 0.000000 -0.000679 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69835963 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014813 0.000000000 0.000893048 2 8 0.000015853 0.000000000 -0.000893566 3 1 -0.000000882 -0.000000000 0.000000368 4 1 -0.000000158 -0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893566 RMS 0.000364745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691060 RMS 0.000296919 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 299 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7495D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10606 -0.03321 0.62611 R4 -0.02560 0.01380 0.05042 0.59868 A1 -0.00985 -0.00032 0.08580 0.00490 0.15542 A2 -0.02361 0.02410 -0.12184 0.00144 -0.02408 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04865 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14031 0.57396 0.68138 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.60044851D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.61581 -0.00069 -0.00000 0.00000 0.00000 12.61581 R2 11.58091 -0.00020 0.00000 -0.00003 -0.00003 11.58088 R3 1.82213 -0.00013 -0.00000 -0.00000 -0.00000 1.82213 R4 1.82213 0.00000 -0.00000 0.00000 0.00000 1.82213 A1 1.81257 0.00000 0.00000 0.00001 0.00001 1.81257 A2 2.11142 -0.00029 -0.00000 0.00002 0.00002 2.11144 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.421106D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.676 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1284 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8525 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9754 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838743 RMS(Int)= 0.00407790 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00407786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407786 Iteration 1 RMS(Cart)= 0.00189901 RMS(Int)= 0.00092397 Iteration 2 RMS(Cart)= 0.00043028 RMS(Int)= 0.00100170 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00103871 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00104794 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00105007 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105056 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104220 -0.000000 -2.641222 2 8 0 -0.214781 -0.000000 4.045864 3 1 0 0.550404 0.000000 3.455560 4 1 0 -0.969411 0.000000 3.445635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.688000 0.000000 3 H 6.131825 0.966419 0.000000 4 H 6.148039 0.964231 1.519847 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2026210 0.7853077 0.7838899 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.3067468980 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 off. Nuclear repulsion after empirical dispersion term = 37.3061334753 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003679 0.000000 -0.011327 Rot= 1.000000 0.000000 0.000030 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69833491 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015309 0.000000000 0.000887567 2 8 0.001723392 0.000000000 -0.002117800 3 1 -0.001753374 -0.000000000 0.001276651 4 1 0.000045290 -0.000000000 -0.000046418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117800 RMS 0.001038891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101386 RMS 0.000882643 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 300 out of 501 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 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10606 -0.03321 0.62611 R4 -0.02560 0.01380 0.05042 0.59868 A1 -0.00985 -0.00032 0.08580 0.00490 0.15542 A2 -0.02361 0.02410 -0.12184 0.00144 -0.02408 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04865 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14030 0.57388 0.68067 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.05277997D-06 EMin= 6.57900751D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825540 RMS(Int)= 0.00004081 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.63849 -0.00100 0.00000 0.00000 -0.00000 12.63849 R2 11.58747 0.00011 0.00000 0.01618 0.01619 11.60366 R3 1.82627 -0.00210 0.00000 -0.00415 -0.00414 1.82212 R4 1.82213 -0.00001 0.00000 -0.00001 -0.00001 1.82212 A1 1.81257 -0.00012 0.00000 0.00010 0.00010 1.81268 A2 2.12093 0.00015 0.00000 -0.00944 -0.00943 2.11149 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014872 0.001800 NO RMS Displacement 0.008250 0.001200 NO Predicted change in Energy=-4.522700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106305 -0.000000 -2.641607 2 8 0 -0.217067 -0.000000 4.045476 3 1 0 0.551669 0.000000 3.463430 4 1 0 -0.966304 0.000000 3.438539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.688000 0.000000 3 H 6.140391 0.964226 0.000000 4 H 6.140665 0.964224 1.518177 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.1283595 0.7852911 0.7838764 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.3165277276 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 off. Nuclear repulsion after empirical dispersion term = 37.3159143230 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003518 0.000000 -0.000678 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69833944 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014696 0.000000000 0.000887076 2 8 0.000015909 0.000000000 -0.000887664 3 1 -0.000001136 -0.000000000 0.000000430 4 1 -0.000000077 -0.000000000 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887664 RMS 0.000362321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686456 RMS 0.000294937 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 300 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7564D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10615 -0.03320 0.62666 R4 -0.02559 0.01379 0.05047 0.59868 A1 -0.00983 -0.00034 0.08590 0.00491 0.15543 A2 -0.02363 0.02409 -0.12192 0.00143 -0.02410 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14030 0.57405 0.68187 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59666069D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.63849 -0.00069 -0.00000 0.00000 0.00000 12.63849 R2 11.60366 -0.00020 0.00000 -0.00003 -0.00003 11.60363 R3 1.82212 -0.00012 -0.00000 -0.00000 -0.00000 1.82212 R4 1.82212 -0.00000 -0.00000 0.00000 0.00000 1.82212 A1 1.81268 0.00000 0.00000 0.00001 0.00001 1.81269 A2 2.11149 -0.00029 -0.00000 0.00002 0.00002 2.11152 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.390740D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.688 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1404 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8589 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9797 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838826 RMS(Int)= 0.00407773 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00407769 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407769 Iteration 1 RMS(Cart)= 0.00189904 RMS(Int)= 0.00092386 Iteration 2 RMS(Cart)= 0.00043025 RMS(Int)= 0.00100157 Iteration 3 RMS(Cart)= 0.00009751 RMS(Int)= 0.00103857 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104779 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00104993 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105041 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104092 -0.000000 -2.650243 2 8 0 -0.214861 -0.000000 4.048841 3 1 0 0.550408 0.000000 3.458657 4 1 0 -0.969462 0.000000 3.448584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.700000 0.000000 3 H 6.143861 0.966413 0.000000 4 H 6.159916 0.964226 1.519904 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1693576 0.7824707 0.7810630 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.2553794064 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 off. Nuclear repulsion after empirical dispersion term = 37.2547664641 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003677 -0.000000 -0.011328 Rot= 1.000000 -0.000000 0.000030 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69831486 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015203 0.000000000 0.000881631 2 8 0.001723330 0.000000000 -0.002111258 3 1 -0.001753423 -0.000000000 0.001276153 4 1 0.000045296 -0.000000000 -0.000046525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111258 RMS 0.001037306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100366 RMS 0.000881608 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 301 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10615 -0.03320 0.62666 R4 -0.02559 0.01379 0.05047 0.59868 A1 -0.00983 -0.00034 0.08590 0.00491 0.15543 A2 -0.02363 0.02409 -0.12192 0.00143 -0.02410 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14029 0.57396 0.68115 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04896831D-06 EMin= 6.57523315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826404 RMS(Int)= 0.00004090 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.66116 -0.00099 0.00000 0.00000 -0.00000 12.66116 R2 11.61021 0.00011 0.00000 0.01620 0.01620 11.62642 R3 1.82626 -0.00210 0.00000 -0.00415 -0.00414 1.82211 R4 1.82212 -0.00001 0.00000 -0.00001 -0.00001 1.82211 A1 1.81269 -0.00012 0.00000 0.00010 0.00010 1.81279 A2 2.12100 0.00015 0.00000 -0.00945 -0.00944 2.11156 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014888 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-4.520807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106176 -0.000000 -2.650628 2 8 0 -0.217152 -0.000000 4.048452 3 1 0 0.551674 0.000000 3.466535 4 1 0 -0.966353 0.000000 3.441479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.700000 0.000000 3 H 6.152435 0.964221 0.000000 4 H 6.152534 0.964219 1.518234 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0953806 0.7824541 0.7810495 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.2651593778 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 off. Nuclear repulsion after empirical dispersion term = 37.2645464532 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003518 0.000000 -0.000678 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69831939 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014580 0.000000000 0.000881139 2 8 0.000015969 0.000000000 -0.000881797 3 1 -0.000001393 -0.000000000 0.000000491 4 1 0.000000004 -0.000000000 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881797 RMS 0.000359912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681878 RMS 0.000292967 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 301 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7614D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00563 0.02444 R3 0.10621 -0.03319 0.62709 R4 -0.02559 0.01379 0.05051 0.59868 A1 -0.00982 -0.00034 0.08599 0.00491 0.15544 A2 -0.02364 0.02408 -0.12198 0.00142 -0.02412 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14029 0.57412 0.68225 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59403672D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.66116 -0.00068 -0.00000 0.00000 0.00000 12.66116 R2 11.62642 -0.00020 0.00000 -0.00004 -0.00004 11.62638 R3 1.82211 -0.00012 -0.00000 -0.00000 -0.00000 1.82211 R4 1.82211 -0.00000 -0.00000 0.00000 0.00000 1.82211 A1 1.81279 0.00000 0.00000 0.00001 0.00001 1.81280 A2 2.11156 -0.00029 -0.00000 0.00003 0.00003 2.11159 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.354203D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.7 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1524 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8652 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9836 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838910 RMS(Int)= 0.00407755 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00407751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407751 Iteration 1 RMS(Cart)= 0.00189906 RMS(Int)= 0.00092373 Iteration 2 RMS(Cart)= 0.00043022 RMS(Int)= 0.00100143 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00103842 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00104764 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00104977 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00105026 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103965 -0.000000 -2.659265 2 8 0 -0.214944 -0.000000 4.051817 3 1 0 0.550414 0.000000 3.461758 4 1 0 -0.969513 0.000000 3.451528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.712000 0.000000 3 H 6.155902 0.966407 0.000000 4 H 6.171788 0.964221 1.519961 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1362511 0.7796490 0.7782514 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.2041990385 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 off. Nuclear repulsion after empirical dispersion term = 37.2035865699 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003675 -0.000000 -0.011328 Rot= 1.000000 -0.000000 0.000029 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69829495 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015099 0.000000000 0.000875737 2 8 0.001723259 0.000000000 -0.002104732 3 1 -0.001753466 -0.000000000 0.001275632 4 1 0.000045305 -0.000000000 -0.000046637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104732 RMS 0.001035727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099337 RMS 0.000880577 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 302 out of 501 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 R4 A1 R1 0.04712 R2 -0.00563 0.02444 R3 0.10621 -0.03319 0.62709 R4 -0.02559 0.01379 0.05051 0.59868 A1 -0.00982 -0.00034 0.08599 0.00491 0.15544 A2 -0.02364 0.02408 -0.12198 0.00142 -0.02412 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04866 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14028 0.57403 0.68153 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04501721D-06 EMin= 6.57261844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826984 RMS(Int)= 0.00004097 Iteration 2 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.68384 -0.00099 0.00000 0.00000 -0.00000 12.68384 R2 11.63297 0.00011 0.00000 0.01621 0.01621 11.64918 R3 1.82624 -0.00210 0.00000 -0.00415 -0.00414 1.82210 R4 1.82211 -0.00001 0.00000 -0.00001 -0.00001 1.82210 A1 1.81280 -0.00012 0.00000 0.00010 0.00010 1.81290 A2 2.12107 0.00015 0.00000 -0.00945 -0.00945 2.11163 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014899 0.001800 NO RMS Displacement 0.008265 0.001200 NO Predicted change in Energy=-4.518849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.106047 -0.000000 -2.659650 2 8 0 -0.217238 -0.000000 4.051429 3 1 0 0.551680 0.000000 3.469642 4 1 0 -0.966402 0.000000 3.444418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.712000 0.000000 3 H 6.164481 0.964215 0.000000 4 H 6.164402 0.964214 1.518291 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0626072 0.7796326 0.7782380 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.2139781092 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 off. Nuclear repulsion after empirical dispersion term = 37.2133656580 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003517 0.000000 -0.000678 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69829947 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014464 0.000000000 0.000875245 2 8 0.000016023 0.000000000 -0.000875970 3 1 -0.000001643 -0.000000000 0.000000549 4 1 0.000000084 -0.000000000 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875970 RMS 0.000357520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677334 RMS 0.000291011 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 302 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7645D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00563 0.02443 R3 0.10626 -0.03318 0.62742 R4 -0.02558 0.01378 0.05053 0.59868 A1 -0.00981 -0.00035 0.08605 0.00491 0.15544 A2 -0.02364 0.02407 -0.12201 0.00142 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04866 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14028 0.57417 0.68252 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59257026D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.68384 -0.00068 -0.00000 0.00000 0.00000 12.68384 R2 11.64918 -0.00020 0.00000 -0.00004 -0.00004 11.64914 R3 1.82210 -0.00012 -0.00000 -0.00000 -0.00000 1.82210 R4 1.82210 -0.00000 -0.00000 0.00000 0.00000 1.82210 A1 1.81290 0.00000 0.00000 0.00001 0.00001 1.81291 A2 2.11163 -0.00028 -0.00000 0.00003 0.00003 2.11166 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.312512D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.712 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1645 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8715 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9874 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838993 RMS(Int)= 0.00407737 Iteration 2 RMS(Cart)= 0.00001717 RMS(Int)= 0.00407733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407733 Iteration 1 RMS(Cart)= 0.00189909 RMS(Int)= 0.00092361 Iteration 2 RMS(Cart)= 0.00043018 RMS(Int)= 0.00100129 Iteration 3 RMS(Cart)= 0.00009748 RMS(Int)= 0.00103827 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104749 Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00104962 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00105011 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103838 -0.000000 -2.668287 2 8 0 -0.215027 -0.000000 4.054794 3 1 0 0.550420 0.000000 3.464860 4 1 0 -0.969562 0.000000 3.454470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.724000 0.000000 3 H 6.167945 0.966401 0.000000 4 H 6.183658 0.964216 1.520018 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1033355 0.7768426 0.7754549 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.1532047487 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 off. Nuclear repulsion after empirical dispersion term = 37.1525927470 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003673 0.000000 -0.011328 Rot= 1.000000 0.000000 0.000029 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69827516 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014996 0.000000000 0.000869893 2 8 0.001723183 0.000000000 -0.002098242 3 1 -0.001753502 -0.000000000 0.001275102 4 1 0.000045316 -0.000000000 -0.000046753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098242 RMS 0.001034159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098305 RMS 0.000879554 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 303 out of 501 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 R4 A1 R1 0.04712 R2 -0.00563 0.02443 R3 0.10626 -0.03318 0.62742 R4 -0.02558 0.01378 0.05053 0.59868 A1 -0.00981 -0.00035 0.08605 0.00491 0.15544 A2 -0.02364 0.02407 -0.12201 0.00142 -0.02413 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04866 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14028 0.57409 0.68180 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04104135D-06 EMin= 6.57115725D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827300 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.70652 -0.00098 0.00000 0.00000 -0.00000 12.70652 R2 11.65573 0.00011 0.00000 0.01621 0.01622 11.67194 R3 1.82623 -0.00210 0.00000 -0.00414 -0.00414 1.82209 R4 1.82210 -0.00001 0.00000 -0.00001 -0.00001 1.82209 A1 1.81291 -0.00012 0.00000 0.00010 0.00010 1.81301 A2 2.12114 0.00015 0.00000 -0.00946 -0.00945 2.11169 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014905 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.516883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105917 0.000000 -2.668671 2 8 0 -0.217324 0.000000 4.054405 3 1 0 0.551685 -0.000000 3.472748 4 1 0 -0.966451 -0.000000 3.447356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.724000 0.000000 3 H 6.176526 0.964210 0.000000 4 H 6.176270 0.964209 1.518348 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0300605 0.7768262 0.7754415 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.1629829304 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 off. Nuclear repulsion after empirical dispersion term = 37.1623709460 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003515 0.000000 -0.000678 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69827969 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014350 -0.000000000 0.000869405 2 8 0.000016070 -0.000000000 -0.000870188 3 1 -0.000001880 0.000000000 0.000000600 4 1 0.000000161 0.000000000 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870188 RMS 0.000355148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672828 RMS 0.000289071 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 303 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7659D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10629 -0.03317 0.62762 R4 -0.02558 0.01378 0.05054 0.59868 A1 -0.00980 -0.00035 0.08610 0.00491 0.15545 A2 -0.02364 0.02406 -0.12202 0.00142 -0.02414 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04866 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14028 0.57421 0.68269 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59227387D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.70652 -0.00067 0.00000 0.00000 0.00000 12.70652 R2 11.67194 -0.00020 -0.00000 -0.00005 -0.00005 11.67190 R3 1.82209 -0.00012 0.00000 -0.00000 -0.00000 1.82209 R4 1.82209 -0.00000 0.00000 0.00000 0.00000 1.82209 A1 1.81301 0.00000 -0.00000 0.00001 0.00001 1.81302 A2 2.11169 -0.00028 0.00000 0.00003 0.00003 2.11173 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.265375D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.724 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1765 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8778 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9911 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839075 RMS(Int)= 0.00407719 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00407715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407715 Iteration 1 RMS(Cart)= 0.00189911 RMS(Int)= 0.00092349 Iteration 2 RMS(Cart)= 0.00043015 RMS(Int)= 0.00100116 Iteration 3 RMS(Cart)= 0.00009747 RMS(Int)= 0.00103813 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00104734 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104947 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104996 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103712 0.000000 -2.677308 2 8 0 -0.215110 0.000000 4.057771 3 1 0 0.550426 -0.000000 3.467962 4 1 0 -0.969612 0.000000 3.457413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.736000 0.000000 3 H 6.179987 0.966395 0.000000 4 H 6.195530 0.964211 1.520074 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0706325 0.7740513 0.7726734 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.1023954417 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 off. Nuclear repulsion after empirical dispersion term = 37.1017839005 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003671 -0.000000 -0.011328 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69825551 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014896 -0.000000000 0.000864108 2 8 0.001723108 -0.000000000 -0.002091811 3 1 -0.001753539 0.000000000 0.001274577 4 1 0.000045328 0.000000000 -0.000046874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091811 RMS 0.001032609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097283 RMS 0.000878545 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 304 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10629 -0.03317 0.62762 R4 -0.02558 0.01378 0.05054 0.59868 A1 -0.00980 -0.00035 0.08610 0.00491 0.15545 A2 -0.02364 0.02406 -0.12202 0.00142 -0.02414 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04866 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14027 0.57413 0.68197 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03715070D-06 EMin= 6.57086183D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827360 RMS(Int)= 0.00004102 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.72920 -0.00098 0.00000 0.00000 -0.00000 12.72919 R2 11.67848 0.00011 0.00000 0.01621 0.01622 11.69470 R3 1.82622 -0.00210 0.00000 -0.00414 -0.00414 1.82208 R4 1.82209 -0.00001 0.00000 -0.00001 -0.00001 1.82208 A1 1.81302 -0.00012 0.00000 0.00010 0.00010 1.81312 A2 2.12121 0.00015 0.00000 -0.00946 -0.00945 2.11176 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014907 0.001800 NO RMS Displacement 0.008269 0.001200 NO Predicted change in Energy=-4.514964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105787 0.000000 -2.677693 2 8 0 -0.217409 -0.000000 4.057382 3 1 0 0.551689 -0.000000 3.475850 4 1 0 -0.966500 0.000000 3.450298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.736000 0.000000 3 H 6.188567 0.964205 0.000000 4 H 6.188142 0.964204 1.518405 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9977482 0.7740350 0.7726601 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.1121727807 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 off. Nuclear repulsion after empirical dispersion term = 37.1115612565 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003512 -0.000000 -0.000677 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69826004 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014238 0.000000000 0.000863628 2 8 0.000016114 0.000000000 -0.000864465 3 1 -0.000002112 -0.000000000 0.000000644 4 1 0.000000236 -0.000000000 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864465 RMS 0.000352801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668368 RMS 0.000287152 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 304 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7657D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10630 -0.03316 0.62772 R4 -0.02558 0.01378 0.05053 0.59868 A1 -0.00980 -0.00036 0.08612 0.00491 0.15545 A2 -0.02364 0.02405 -0.12200 0.00142 -0.02414 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01218 0.14027 0.57423 0.68276 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59322259D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.72919 -0.00067 0.00000 0.00000 0.00000 12.72920 R2 11.69470 -0.00019 -0.00000 -0.00005 -0.00005 11.69465 R3 1.82208 -0.00012 0.00000 -0.00000 -0.00000 1.82208 R4 1.82208 -0.00000 0.00000 0.00000 0.00000 1.82208 A1 1.81312 0.00000 -0.00000 0.00001 0.00001 1.81312 A2 2.11176 -0.00028 0.00000 0.00004 0.00004 2.11180 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.210519D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.736 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1886 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.884 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9951 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839157 RMS(Int)= 0.00407702 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00407698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407698 Iteration 1 RMS(Cart)= 0.00189913 RMS(Int)= 0.00092337 Iteration 2 RMS(Cart)= 0.00043012 RMS(Int)= 0.00100102 Iteration 3 RMS(Cart)= 0.00009745 RMS(Int)= 0.00103798 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104720 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104932 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104981 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103584 0.000000 -2.686329 2 8 0 -0.215191 0.000000 4.060748 3 1 0 0.550431 -0.000000 3.471060 4 1 0 -0.969662 0.000000 3.460359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.748000 0.000000 3 H 6.192025 0.966389 0.000000 4 H 6.207404 0.964206 1.520130 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0381537 0.7712750 0.7699069 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.0517699673 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 off. Nuclear repulsion after empirical dispersion term = 37.0511588802 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003669 0.000000 -0.011328 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69823599 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014800 -0.000000000 0.000858394 2 8 0.001723047 -0.000000000 -0.002085465 3 1 -0.001753596 0.000000000 0.001274072 4 1 0.000045348 0.000000000 -0.000047002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085465 RMS 0.001031089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096295 RMS 0.000877561 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 305 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10630 -0.03316 0.62772 R4 -0.02558 0.01378 0.05053 0.59868 A1 -0.00980 -0.00036 0.08612 0.00491 0.15545 A2 -0.02364 0.02405 -0.12200 0.00142 -0.02414 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04864 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14027 0.57415 0.68204 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03344865D-06 EMin= 6.57180628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827149 RMS(Int)= 0.00004100 Iteration 2 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.75187 -0.00097 0.00000 0.00000 -0.00000 12.75187 R2 11.70123 0.00011 0.00000 0.01620 0.01621 11.71744 R3 1.82621 -0.00210 0.00000 -0.00414 -0.00414 1.82207 R4 1.82208 -0.00001 0.00000 -0.00001 -0.00001 1.82207 A1 1.81312 -0.00012 0.00000 0.00010 0.00010 1.81323 A2 2.12129 0.00016 0.00000 -0.00945 -0.00945 2.11184 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.014904 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.513143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105656 0.000000 -2.686714 2 8 0 -0.217491 0.000000 4.060359 3 1 0 0.551691 -0.000000 3.478947 4 1 0 -0.966552 -0.000000 3.453245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.748000 0.000000 3 H 6.200603 0.964200 0.000000 4 H 6.200019 0.964199 1.518461 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9656683 0.7712588 0.7698937 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.0615465346 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 off. Nuclear repulsion after empirical dispersion term = 37.0609354642 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003507 0.000000 -0.000677 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69824051 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014129 -0.000000000 0.000857926 2 8 0.000016169 -0.000000000 -0.000858821 3 1 -0.000002357 0.000000000 0.000000692 4 1 0.000000317 0.000000000 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858821 RMS 0.000350485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663965 RMS 0.000285257 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 305 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7637D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02442 R3 0.10628 -0.03315 0.62769 R4 -0.02559 0.01379 0.05051 0.59868 A1 -0.00980 -0.00036 0.08612 0.00491 0.15545 A2 -0.02363 0.02405 -0.12196 0.00143 -0.02414 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04863 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14027 0.57424 0.68271 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59548902D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.75187 -0.00066 0.00000 0.00000 0.00000 12.75187 R2 11.71744 -0.00019 -0.00000 -0.00006 -0.00006 11.71738 R3 1.82207 -0.00012 0.00000 -0.00000 -0.00000 1.82207 R4 1.82207 -0.00000 0.00000 0.00000 0.00000 1.82207 A1 1.81323 -0.00000 -0.00000 0.00001 0.00001 1.81323 A2 2.11184 -0.00028 0.00000 0.00004 0.00004 2.11188 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.147065D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.748 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2006 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8902 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9995 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839238 RMS(Int)= 0.00407685 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00407681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407681 Iteration 1 RMS(Cart)= 0.00189916 RMS(Int)= 0.00092326 Iteration 2 RMS(Cart)= 0.00043009 RMS(Int)= 0.00100090 Iteration 3 RMS(Cart)= 0.00009744 RMS(Int)= 0.00103785 Iteration 4 RMS(Cart)= 0.00002208 RMS(Int)= 0.00104706 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104918 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104967 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103455 0.000000 -2.695350 2 8 0 -0.215270 -0.000000 4.063725 3 1 0 0.550433 -0.000000 3.474153 4 1 0 -0.969714 0.000000 3.463311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.760000 0.000000 3 H 6.204058 0.966383 0.000000 4 H 6.219285 0.964201 1.520186 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0059240 0.7685136 0.7671552 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.0013272388 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 off. Nuclear repulsion after empirical dispersion term = 37.0007165994 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003668 -0.000000 -0.011328 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69821660 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014706 0.000000000 0.000852762 2 8 0.001723012 0.000000000 -0.002079228 3 1 -0.001753682 -0.000000000 0.001273604 4 1 0.000045377 -0.000000000 -0.000047138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079228 RMS 0.001029609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002095357 RMS 0.000876608 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 306 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02442 R3 0.10628 -0.03315 0.62769 R4 -0.02559 0.01379 0.05051 0.59868 A1 -0.00980 -0.00036 0.08612 0.00491 0.15545 A2 -0.02363 0.02405 -0.12196 0.00143 -0.02414 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04863 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00657 0.01218 0.14027 0.57416 0.68199 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.03005634D-06 EMin= 6.57406278D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826655 RMS(Int)= 0.00004096 Iteration 2 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.77455 -0.00097 0.00000 0.00000 -0.00000 12.77455 R2 11.72397 0.00011 0.00000 0.01619 0.01620 11.74017 R3 1.82620 -0.00210 0.00000 -0.00414 -0.00414 1.82206 R4 1.82208 -0.00001 0.00000 -0.00001 -0.00001 1.82206 A1 1.81323 -0.00012 0.00000 0.00010 0.00010 1.81333 A2 2.12137 0.00016 0.00000 -0.00945 -0.00944 2.11193 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014897 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-4.511481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105521 0.000000 -2.695735 2 8 0 -0.217569 0.000000 4.063337 3 1 0 0.551690 -0.000000 3.482036 4 1 0 -0.966606 -0.000000 3.456201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.760000 0.000000 3 H 6.212630 0.964194 0.000000 4 H 6.211906 0.964194 1.518516 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9338398 0.7684975 0.7671420 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 37.0111031853 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 off. Nuclear repulsion after empirical dispersion term = 37.0104925623 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003501 0.000000 -0.000676 Rot= 1.000000 0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69822112 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014024 -0.000000000 0.000852307 2 8 0.000016237 -0.000000000 -0.000853268 3 1 -0.000002615 0.000000000 0.000000747 4 1 0.000000401 0.000000000 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853268 RMS 0.000348205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659626 RMS 0.000283390 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 306 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7599D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02442 R3 0.10625 -0.03315 0.62753 R4 -0.02559 0.01379 0.05047 0.59868 A1 -0.00980 -0.00035 0.08610 0.00491 0.15545 A2 -0.02361 0.02404 -0.12189 0.00143 -0.02413 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04860 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14027 0.57424 0.68254 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.59906155D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00003810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.77455 -0.00066 0.00000 0.00000 0.00000 12.77455 R2 11.74017 -0.00019 -0.00000 -0.00006 -0.00006 11.74011 R3 1.82206 -0.00012 0.00000 -0.00000 -0.00000 1.82206 R4 1.82206 -0.00000 0.00000 0.00000 0.00000 1.82206 A1 1.81333 -0.00000 -0.00000 0.00001 0.00001 1.81334 A2 2.11193 -0.00028 0.00000 0.00004 0.00004 2.11197 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.077824D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.76 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2126 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8963 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0045 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839317 RMS(Int)= 0.00407670 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00407666 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407666 Iteration 1 RMS(Cart)= 0.00189920 RMS(Int)= 0.00092316 Iteration 2 RMS(Cart)= 0.00043007 RMS(Int)= 0.00100078 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103772 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104693 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104905 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104954 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103324 0.000000 -2.704371 2 8 0 -0.215346 0.000000 4.066702 3 1 0 0.550432 -0.000000 3.477237 4 1 0 -0.969769 0.000000 3.466270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.772000 0.000000 3 H 6.216082 0.966378 0.000000 4 H 6.231175 0.964196 1.520241 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9739885 0.7657671 0.7644182 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.9510662909 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 off. Nuclear repulsion after empirical dispersion term = 36.9504560930 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003666 -0.000000 -0.011328 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69819734 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014617 -0.000000000 0.000847222 2 8 0.001723000 -0.000000000 -0.002073116 3 1 -0.001753793 0.000000000 0.001273179 4 1 0.000045410 0.000000000 -0.000047285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073116 RMS 0.001028170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094469 RMS 0.000875689 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 307 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02442 R3 0.10625 -0.03315 0.62753 R4 -0.02559 0.01379 0.05047 0.59868 A1 -0.00980 -0.00035 0.08610 0.00491 0.15545 A2 -0.02361 0.02404 -0.12189 0.00143 -0.02413 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04860 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14027 0.57415 0.68182 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02717531D-06 EMin= 6.57762033D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825911 RMS(Int)= 0.00004089 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.79723 -0.00096 0.00000 0.00000 -0.00000 12.79723 R2 11.74669 0.00012 0.00000 0.01618 0.01618 11.76288 R3 1.82619 -0.00209 0.00000 -0.00414 -0.00414 1.82205 R4 1.82207 -0.00001 0.00000 -0.00001 -0.00001 1.82205 A1 1.81334 -0.00012 0.00000 0.00010 0.00010 1.81344 A2 2.12146 0.00016 0.00000 -0.00944 -0.00943 2.11203 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014885 0.001800 NO RMS Displacement 0.008254 0.001200 NO Predicted change in Energy=-4.510078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105384 0.000000 -2.704755 2 8 0 -0.217644 -0.000000 4.066314 3 1 0 0.551685 -0.000000 3.485113 4 1 0 -0.966664 0.000000 3.459166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.772000 0.000000 3 H 6.224646 0.964189 0.000000 4 H 6.223803 0.964189 1.518571 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9023188 0.7657510 0.7644051 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.9608419453 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 off. Nuclear repulsion after empirical dispersion term = 36.9602317636 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003493 -0.000000 -0.000676 Rot= 1.000000 -0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69820185 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013922 0.000000000 0.000846777 2 8 0.000016298 0.000000000 -0.000847803 3 1 -0.000002853 -0.000000000 0.000000801 4 1 0.000000478 -0.000000000 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847803 RMS 0.000345961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655356 RMS 0.000281553 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 307 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7545D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10620 -0.03314 0.62726 R4 -0.02560 0.01380 0.05041 0.59868 A1 -0.00981 -0.00035 0.08606 0.00490 0.15544 A2 -0.02360 0.02403 -0.12179 0.00145 -0.02412 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04858 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.01218 0.14027 0.57422 0.68227 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.60382423D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00004103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.79723 -0.00066 0.00000 0.00000 0.00000 12.79723 R2 11.76288 -0.00019 -0.00000 -0.00007 -0.00007 11.76281 R3 1.82205 -0.00012 0.00000 -0.00000 -0.00000 1.82205 R4 1.82205 -0.00000 0.00000 0.00000 0.00000 1.82205 A1 1.81344 -0.00000 -0.00000 0.00001 0.00001 1.81344 A2 2.11203 -0.00027 0.00000 0.00005 0.00005 2.11208 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.008549D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.772 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2246 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9024 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0104 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839394 RMS(Int)= 0.00407656 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00407652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407652 Iteration 1 RMS(Cart)= 0.00189925 RMS(Int)= 0.00092306 Iteration 2 RMS(Cart)= 0.00043005 RMS(Int)= 0.00100067 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103761 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.00104681 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104893 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104942 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103189 0.000000 -2.713392 2 8 0 -0.215417 0.000000 4.069680 3 1 0 0.550428 -0.000000 3.480310 4 1 0 -0.969828 0.000000 3.469240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.784000 0.000000 3 H 6.228094 0.966372 0.000000 4 H 6.243076 0.964191 1.520296 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9424021 0.7630352 0.7616958 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.9009862429 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 off. Nuclear repulsion after empirical dispersion term = 36.9003764804 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003664 0.000000 -0.011328 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69817819 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014532 -0.000000000 0.000841781 2 8 0.001722999 -0.000000000 -0.002067138 3 1 -0.001753908 0.000000000 0.001272802 4 1 0.000045441 0.000000000 -0.000047445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067138 RMS 0.001026772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093616 RMS 0.000874799 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 308 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10620 -0.03314 0.62726 R4 -0.02560 0.01380 0.05041 0.59868 A1 -0.00981 -0.00035 0.08606 0.00490 0.15544 A2 -0.02360 0.02403 -0.12179 0.00145 -0.02412 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04858 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00658 0.01218 0.14027 0.57413 0.68155 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02491711D-06 EMin= 6.58236427D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824975 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.81990 -0.00096 0.00000 0.00000 -0.00000 12.81990 R2 11.76939 0.00012 0.00000 0.01616 0.01617 11.78556 R3 1.82618 -0.00209 0.00000 -0.00414 -0.00413 1.82204 R4 1.82206 -0.00001 0.00000 -0.00001 -0.00001 1.82204 A1 1.81345 -0.00012 0.00000 0.00010 0.00010 1.81354 A2 2.12156 0.00016 0.00000 -0.00942 -0.00942 2.11215 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014870 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.508989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105244 0.000000 -2.713776 2 8 0 -0.217713 0.000000 4.069292 3 1 0 0.551676 -0.000000 3.488179 4 1 0 -0.966727 -0.000000 3.462143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.784000 0.000000 3 H 6.236648 0.964184 0.000000 4 H 6.235714 0.964184 1.518626 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8711503 0.7630193 0.7616828 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.9107620093 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 off. Nuclear repulsion after empirical dispersion term = 36.9101522627 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003485 0.000000 -0.000675 Rot= 1.000000 0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69818271 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013826 -0.000000000 0.000841343 2 8 0.000016329 -0.000000000 -0.000842420 3 1 -0.000003042 0.000000000 0.000000844 4 1 0.000000540 0.000000000 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842420 RMS 0.000343754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651160 RMS 0.000279748 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 308 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7477D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10613 -0.03313 0.62688 R4 -0.02561 0.01381 0.05035 0.59868 A1 -0.00982 -0.00035 0.08600 0.00490 0.15544 A2 -0.02358 0.02403 -0.12168 0.00146 -0.02411 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04855 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.01218 0.14028 0.57418 0.68190 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.60952633D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.81990 -0.00065 0.00000 0.00000 0.00000 12.81990 R2 11.78556 -0.00019 -0.00000 -0.00007 -0.00007 11.78548 R3 1.82204 -0.00012 0.00000 -0.00000 -0.00000 1.82204 R4 1.82204 -0.00000 0.00000 0.00000 0.00000 1.82205 A1 1.81354 -0.00000 -0.00000 0.00001 0.00001 1.81355 A2 2.11215 -0.00027 0.00000 0.00005 0.00005 2.11220 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-9.479343D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.784 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2366 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9084 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0172 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839470 RMS(Int)= 0.00407643 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00407639 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407639 Iteration 1 RMS(Cart)= 0.00189930 RMS(Int)= 0.00092298 Iteration 2 RMS(Cart)= 0.00043004 RMS(Int)= 0.00100058 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103750 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104670 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104883 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104931 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103052 -0.000000 -2.722412 2 8 0 -0.215484 -0.000000 4.072658 3 1 0 0.550419 0.000000 3.483372 4 1 0 -0.969890 0.000000 3.472220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.796000 0.000000 3 H 6.240094 0.966367 0.000000 4 H 6.254988 0.964186 1.520350 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9112254 0.7603179 0.7589880 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.8510862733 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 off. Nuclear repulsion after empirical dispersion term = 36.8504769401 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003662 -0.000000 -0.011329 Rot= 1.000000 -0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69815917 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014452 0.000000000 0.000836444 2 8 0.001722997 0.000000000 -0.002061302 3 1 -0.001754000 -0.000000000 0.001272474 4 1 0.000045455 -0.000000000 -0.000047615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061302 RMS 0.001025409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092778 RMS 0.000873931 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 309 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10613 -0.03313 0.62688 R4 -0.02561 0.01381 0.05035 0.59868 A1 -0.00982 -0.00035 0.08600 0.00490 0.15544 A2 -0.02358 0.02403 -0.12168 0.00146 -0.02411 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04855 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00659 0.01218 0.14027 0.57410 0.68118 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02325804D-06 EMin= 6.58804601D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823915 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.84258 -0.00096 0.00000 0.00000 -0.00000 12.84258 R2 11.79207 0.00012 0.00000 0.01614 0.01614 11.80821 R3 1.82617 -0.00209 0.00000 -0.00414 -0.00413 1.82203 R4 1.82205 -0.00001 0.00000 -0.00001 -0.00001 1.82204 A1 1.81355 -0.00012 0.00000 0.00010 0.00010 1.81365 A2 2.12169 0.00016 0.00000 -0.00941 -0.00940 2.11228 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014852 0.001800 NO RMS Displacement 0.008234 0.001200 NO Predicted change in Energy=-4.508200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.105100 0.000000 -2.722796 2 8 0 -0.217776 -0.000000 4.072270 3 1 0 0.551662 -0.000000 3.491231 4 1 0 -0.966793 0.000000 3.465132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.796000 0.000000 3 H 6.248637 0.964179 0.000000 4 H 6.247637 0.964180 1.518680 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8403667 0.7603021 0.7589750 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.8608625140 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 off. Nuclear repulsion after empirical dispersion term = 36.8602531965 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003476 0.000000 -0.000674 Rot= 1.000000 0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69816369 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013734 0.000000000 0.000836011 2 8 0.000016316 0.000000000 -0.000837119 3 1 -0.000003163 -0.000000000 0.000000870 4 1 0.000000582 -0.000000000 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837119 RMS 0.000341583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647043 RMS 0.000277978 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 309 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7402D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00561 0.02444 R3 0.10605 -0.03313 0.62644 R4 -0.02563 0.01382 0.05027 0.59868 A1 -0.00983 -0.00034 0.08594 0.00490 0.15543 A2 -0.02356 0.02402 -0.12156 0.00148 -0.02409 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04851 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01218 0.14028 0.57414 0.68148 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.61580320D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.84258 -0.00065 0.00000 0.00000 0.00000 12.84258 R2 11.80821 -0.00019 -0.00000 -0.00007 -0.00007 11.80814 R3 1.82203 -0.00012 0.00000 -0.00000 -0.00000 1.82203 R4 1.82204 -0.00000 0.00000 0.00000 0.00000 1.82204 A1 1.81365 -0.00000 -0.00000 0.00001 0.00001 1.81365 A2 2.11228 -0.00027 0.00000 0.00005 0.00005 2.11234 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-9.044037D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.796 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2486 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9143 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0249 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839544 RMS(Int)= 0.00407632 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00407628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407628 Iteration 1 RMS(Cart)= 0.00189937 RMS(Int)= 0.00092290 Iteration 2 RMS(Cart)= 0.00043003 RMS(Int)= 0.00100050 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103742 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104661 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104874 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104922 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102911 0.000000 -2.731432 2 8 0 -0.215545 -0.000000 4.075636 3 1 0 0.550406 -0.000000 3.486422 4 1 0 -0.969957 0.000000 3.475212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.808000 0.000000 3 H 6.252082 0.966361 0.000000 4 H 6.266913 0.964181 1.520404 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8805062 0.7576152 0.7562946 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.8013655554 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 off. Nuclear repulsion after empirical dispersion term = 36.8007566455 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003660 0.000000 -0.011329 Rot= 1.000000 0.000000 0.000026 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69814027 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014377 0.000000000 0.000831214 2 8 0.001722980 0.000000000 -0.002055610 3 1 -0.001754045 -0.000000000 0.001272189 4 1 0.000045443 -0.000000000 -0.000047792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055610 RMS 0.001024077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091936 RMS 0.000873077 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 310 out of 501 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 R4 A1 R1 0.04708 R2 -0.00561 0.02444 R3 0.10605 -0.03313 0.62644 R4 -0.02563 0.01382 0.05027 0.59868 A1 -0.00983 -0.00034 0.08594 0.00490 0.15543 A2 -0.02356 0.02402 -0.12156 0.00148 -0.02409 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04851 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00659 0.01218 0.14028 0.57406 0.68076 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02211287D-06 EMin= 6.59430322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822816 RMS(Int)= 0.00004059 Iteration 2 RMS(Cart)= 0.00003867 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.86526 -0.00095 0.00000 0.00000 -0.00000 12.86526 R2 11.81472 0.00012 0.00000 0.01612 0.01612 11.83085 R3 1.82616 -0.00209 0.00000 -0.00414 -0.00413 1.82203 R4 1.82204 -0.00001 0.00000 -0.00001 -0.00001 1.82203 A1 1.81365 -0.00012 0.00000 0.00010 0.00010 1.81375 A2 2.12182 0.00016 0.00000 -0.00939 -0.00939 2.11244 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014834 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-4.507669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104952 -0.000000 -2.731815 2 8 0 -0.217835 -0.000000 4.075249 3 1 0 0.551644 0.000000 3.494272 4 1 0 -0.966864 0.000000 3.468133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.808000 0.000000 3 H 6.260614 0.964174 0.000000 4 H 6.259573 0.964175 1.518733 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8099938 0.7575994 0.7562817 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.8111425661 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 off. Nuclear repulsion after empirical dispersion term = 36.8105336717 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003467 -0.000000 -0.000674 Rot= 1.000000 -0.000000 -0.000026 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69814479 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013648 0.000000000 0.000830786 2 8 0.000016251 0.000000000 -0.000831900 3 1 -0.000003203 -0.000000000 0.000000877 4 1 0.000000600 -0.000000000 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831900 RMS 0.000339451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643009 RMS 0.000276242 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 310 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7325D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10597 -0.03312 0.62598 R4 -0.02564 0.01383 0.05019 0.59868 A1 -0.00984 -0.00033 0.08586 0.00489 0.15542 A2 -0.02354 0.02402 -0.12144 0.00150 -0.02408 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04848 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01218 0.14029 0.57409 0.68103 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62225467D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.86526 -0.00064 0.00000 0.00000 0.00000 12.86526 R2 11.83085 -0.00019 -0.00000 -0.00007 -0.00008 11.83077 R3 1.82203 -0.00012 0.00000 -0.00000 -0.00000 1.82203 R4 1.82203 -0.00000 0.00000 0.00000 0.00000 1.82203 A1 1.81375 -0.00000 -0.00000 0.00001 0.00001 1.81376 A2 2.11244 -0.00027 0.00000 0.00005 0.00005 2.11249 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-8.821698D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.808 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2606 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9202 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0336 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839615 RMS(Int)= 0.00407623 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00407619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407619 Iteration 1 RMS(Cart)= 0.00189945 RMS(Int)= 0.00092284 Iteration 2 RMS(Cart)= 0.00043003 RMS(Int)= 0.00100043 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103734 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104654 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104866 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104914 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102767 0.000000 -2.740452 2 8 0 -0.215602 -0.000000 4.078614 3 1 0 0.550388 -0.000000 3.489461 4 1 0 -0.970026 0.000000 3.478215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.820000 0.000000 3 H 6.264058 0.966356 0.000000 4 H 6.278850 0.964176 1.520456 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8502598 0.7549268 0.7536154 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.7518231837 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 off. Nuclear repulsion after empirical dispersion term = 36.7512146913 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003657 0.000000 -0.011329 Rot= 1.000000 0.000000 0.000026 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69812149 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014307 0.000000000 0.000826092 2 8 0.001722941 0.000000000 -0.002050062 3 1 -0.001754034 -0.000000000 0.001271943 4 1 0.000045400 -0.000000000 -0.000047973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050062 RMS 0.001022772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091081 RMS 0.000872235 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 311 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10597 -0.03312 0.62598 R4 -0.02564 0.01383 0.05019 0.59868 A1 -0.00984 -0.00033 0.08586 0.00489 0.15542 A2 -0.02354 0.02402 -0.12144 0.00150 -0.02408 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04848 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00660 0.01218 0.14028 0.57401 0.68032 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02138512D-06 EMin= 6.60073750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821763 RMS(Int)= 0.00004049 Iteration 2 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.88793 -0.00095 0.00000 0.00000 -0.00000 12.88793 R2 11.83735 0.00012 0.00000 0.01610 0.01610 11.85346 R3 1.82615 -0.00209 0.00000 -0.00414 -0.00413 1.82202 R4 1.82203 -0.00001 0.00000 -0.00001 -0.00001 1.82202 A1 1.81376 -0.00012 0.00000 0.00009 0.00009 1.81385 A2 2.12197 0.00017 0.00000 -0.00938 -0.00937 2.11260 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014817 0.001800 NO RMS Displacement 0.008213 0.001200 NO Predicted change in Energy=-4.507343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104802 0.000000 -2.740835 2 8 0 -0.217890 0.000000 4.078227 3 1 0 0.551622 -0.000000 3.497302 4 1 0 -0.966938 -0.000000 3.471144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.820000 0.000000 3 H 6.272578 0.964169 0.000000 4 H 6.271520 0.964170 1.518785 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7800382 0.7549111 0.7536026 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.7616012011 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 off. Nuclear repulsion after empirical dispersion term = 36.7609927240 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003459 0.000000 -0.000673 Rot= 1.000000 0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69812600 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013567 -0.000000000 0.000825670 2 8 0.000016136 -0.000000000 -0.000826768 3 1 -0.000003161 0.000000000 0.000000866 4 1 0.000000591 0.000000000 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826768 RMS 0.000337359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639057 RMS 0.000274543 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 311 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7250D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00560 0.02446 R3 0.10589 -0.03312 0.62552 R4 -0.02565 0.01385 0.05011 0.59867 A1 -0.00985 -0.00032 0.08579 0.00489 0.15542 A2 -0.02352 0.02401 -0.12132 0.00151 -0.02406 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04845 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14029 0.57405 0.68060 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.62850865D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00004417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.88793 -0.00064 0.00000 0.00000 0.00000 12.88793 R2 11.85346 -0.00019 -0.00000 -0.00007 -0.00007 11.85338 R3 1.82202 -0.00012 0.00000 -0.00000 -0.00000 1.82202 R4 1.82202 -0.00000 0.00000 0.00000 0.00000 1.82202 A1 1.81385 -0.00000 -0.00000 0.00001 0.00001 1.81386 A2 2.11260 -0.00027 0.00000 0.00005 0.00005 2.11265 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-8.808469D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.82 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2726 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.926 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0432 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839686 RMS(Int)= 0.00407615 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00407611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407611 Iteration 1 RMS(Cart)= 0.00189954 RMS(Int)= 0.00092279 Iteration 2 RMS(Cart)= 0.00043003 RMS(Int)= 0.00100037 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103728 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104647 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104859 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104908 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102620 0.000000 -2.749471 2 8 0 -0.215655 0.000000 4.081593 3 1 0 0.550367 -0.000000 3.492490 4 1 0 -0.970099 0.000000 3.481227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.832000 0.000000 3 H 6.276023 0.966351 0.000000 4 H 6.290796 0.964171 1.520508 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8204755 0.7522527 0.7509505 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.7024582018 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 off. Nuclear repulsion after empirical dispersion term = 36.7018501212 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003653 -0.000000 -0.011329 Rot= 1.000000 -0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69810282 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014240 -0.000000000 0.000821080 2 8 0.001722880 -0.000000000 -0.002044656 3 1 -0.001753966 0.000000000 0.001271730 4 1 0.000045327 0.000000000 -0.000048154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044656 RMS 0.001021493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090209 RMS 0.000871402 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 312 out of 501 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 R4 A1 R1 0.04706 R2 -0.00560 0.02446 R3 0.10589 -0.03312 0.62552 R4 -0.02565 0.01385 0.05011 0.59867 A1 -0.00985 -0.00032 0.08579 0.00489 0.15542 A2 -0.02352 0.02401 -0.12132 0.00151 -0.02406 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04845 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00661 0.01218 0.14029 0.57396 0.67988 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02097726D-06 EMin= 6.60697790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820830 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.91061 -0.00094 0.00000 0.00000 -0.00000 12.91061 R2 11.85997 0.00012 0.00000 0.01608 0.01608 11.87605 R3 1.82614 -0.00209 0.00000 -0.00413 -0.00413 1.82201 R4 1.82202 -0.00001 0.00000 -0.00001 -0.00001 1.82201 A1 1.81386 -0.00012 0.00000 0.00009 0.00009 1.81395 A2 2.12214 0.00017 0.00000 -0.00937 -0.00936 2.11278 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014802 0.001800 NO RMS Displacement 0.008203 0.001200 NO Predicted change in Energy=-4.507175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104649 -0.000000 -2.749854 2 8 0 -0.217940 -0.000000 4.081206 3 1 0 0.551597 0.000000 3.500322 4 1 0 -0.967015 0.000000 3.474163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.832000 0.000000 3 H 6.284534 0.964164 0.000000 4 H 6.283475 0.964165 1.518837 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7504850 0.7522371 0.7509378 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.7122373874 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 off. Nuclear repulsion after empirical dispersion term = 36.7116293218 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003450 -0.000000 -0.000672 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69810734 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013490 0.000000000 0.000820664 2 8 0.000015979 0.000000000 -0.000821727 3 1 -0.000003049 -0.000000000 0.000000839 4 1 0.000000560 -0.000000000 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821727 RMS 0.000335307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635191 RMS 0.000272881 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 312 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7183D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00560 0.02447 R3 0.10583 -0.03312 0.62511 R4 -0.02566 0.01386 0.05004 0.59867 A1 -0.00986 -0.00032 0.08573 0.00488 0.15541 A2 -0.02350 0.02401 -0.12122 0.00153 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04843 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01218 0.14030 0.57401 0.68020 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.63425768D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.91061 -0.00064 0.00000 0.00000 0.00000 12.91061 R2 11.87605 -0.00018 -0.00000 -0.00007 -0.00007 11.87598 R3 1.82201 -0.00012 0.00000 -0.00000 -0.00000 1.82201 R4 1.82201 -0.00000 0.00000 0.00000 0.00000 1.82201 A1 1.81395 -0.00000 -0.00000 0.00001 0.00001 1.81396 A2 2.11278 -0.00026 0.00000 0.00005 0.00005 2.11283 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-8.967617D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.832 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2845 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9317 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0534 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839754 RMS(Int)= 0.00407608 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00407604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407604 Iteration 1 RMS(Cart)= 0.00189963 RMS(Int)= 0.00092274 Iteration 2 RMS(Cart)= 0.00043004 RMS(Int)= 0.00100031 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103722 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104641 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104854 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104902 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102470 0.000000 -2.758491 2 8 0 -0.215705 -0.000000 4.084572 3 1 0 0.550343 -0.000000 3.495510 4 1 0 -0.970175 0.000000 3.484246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.844000 0.000000 3 H 6.287980 0.966345 0.000000 4 H 6.302751 0.964167 1.520560 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7911247 0.7495928 0.7482997 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.6532696107 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 off. Nuclear repulsion after empirical dispersion term = 36.6526619362 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003649 0.000000 -0.011330 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69808426 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014177 0.000000000 0.000816178 2 8 0.001722799 0.000000000 -0.002039387 3 1 -0.001753851 -0.000000000 0.001271542 4 1 0.000045230 -0.000000000 -0.000048333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039387 RMS 0.001020240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089327 RMS 0.000870579 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 313 out of 501 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 R4 A1 R1 0.04704 R2 -0.00560 0.02447 R3 0.10583 -0.03312 0.62511 R4 -0.02566 0.01386 0.05004 0.59867 A1 -0.00986 -0.00032 0.08573 0.00488 0.15541 A2 -0.02350 0.02401 -0.12122 0.00153 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04843 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00661 0.01218 0.14029 0.57392 0.67949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02079276D-06 EMin= 6.61271756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820071 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.93329 -0.00094 0.00000 0.00000 -0.00000 12.93329 R2 11.88256 0.00012 0.00000 0.01606 0.01607 11.89863 R3 1.82613 -0.00209 0.00000 -0.00413 -0.00413 1.82200 R4 1.82201 -0.00001 0.00000 -0.00001 -0.00001 1.82200 A1 1.81396 -0.00012 0.00000 0.00009 0.00009 1.81405 A2 2.12232 0.00017 0.00000 -0.00936 -0.00935 2.11297 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.008196 0.001200 NO Predicted change in Energy=-4.507116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104494 0.000000 -2.758873 2 8 0 -0.217988 0.000000 4.084186 3 1 0 0.551569 -0.000000 3.503337 4 1 0 -0.967093 -0.000000 3.477188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.844000 0.000000 3 H 6.296482 0.964160 0.000000 4 H 6.295438 0.964160 1.518887 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7213071 0.7495773 0.7482870 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.6630500550 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 off. Nuclear repulsion after empirical dispersion term = 36.6624423952 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003443 0.000000 -0.000671 Rot= 1.000000 0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69808878 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013417 -0.000000000 0.000815770 2 8 0.000015791 -0.000000000 -0.000816785 3 1 -0.000002885 0.000000000 0.000000800 4 1 0.000000511 0.000000000 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816785 RMS 0.000333299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631410 RMS 0.000271255 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 313 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7128D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00560 0.02448 R3 0.10577 -0.03312 0.62476 R4 -0.02567 0.01387 0.04998 0.59867 A1 -0.00987 -0.00031 0.08567 0.00488 0.15541 A2 -0.02349 0.02401 -0.12112 0.00154 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04840 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14030 0.57398 0.67987 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.63928157D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.93329 -0.00063 0.00000 0.00000 0.00000 12.93329 R2 11.89863 -0.00018 -0.00000 -0.00007 -0.00007 11.89856 R3 1.82200 -0.00012 0.00000 -0.00000 -0.00000 1.82200 R4 1.82200 -0.00000 0.00000 0.00000 0.00000 1.82200 A1 1.81405 -0.00000 -0.00000 0.00001 0.00001 1.81405 A2 2.11297 -0.00026 0.00000 0.00005 0.00005 2.11301 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-9.243406D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.844 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2965 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9374 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0641 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839822 RMS(Int)= 0.00407602 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00407598 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407598 Iteration 1 RMS(Cart)= 0.00189973 RMS(Int)= 0.00092270 Iteration 2 RMS(Cart)= 0.00043005 RMS(Int)= 0.00100027 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103717 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104636 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00104849 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104897 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102320 0.000000 -2.767510 2 8 0 -0.215752 0.000000 4.087552 3 1 0 0.550317 -0.000000 3.498525 4 1 0 -0.970252 0.000000 3.487271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.856000 0.000000 3 H 6.299930 0.966340 0.000000 4 H 6.314712 0.964162 1.520611 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7621688 0.7469470 0.7456629 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.6042563952 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 off. Nuclear repulsion after empirical dispersion term = 36.6036491211 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003645 -0.000000 -0.011330 Rot= 1.000000 -0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69806582 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014118 -0.000000000 0.000811385 2 8 0.001722704 -0.000000000 -0.002034251 3 1 -0.001753701 0.000000000 0.001271375 4 1 0.000045115 0.000000000 -0.000048509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034251 RMS 0.001019014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088442 RMS 0.000869770 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 314 out of 501 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 R4 A1 R1 0.04704 R2 -0.00560 0.02448 R3 0.10577 -0.03312 0.62476 R4 -0.02567 0.01387 0.04998 0.59867 A1 -0.00987 -0.00031 0.08567 0.00488 0.15541 A2 -0.02349 0.02401 -0.12112 0.00154 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04840 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14029 0.57389 0.67916 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02073574D-06 EMin= 6.61773641D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819515 RMS(Int)= 0.00004027 Iteration 2 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.95596 -0.00094 0.00000 0.00000 -0.00000 12.95596 R2 11.90514 0.00012 0.00000 0.01605 0.01605 11.92120 R3 1.82612 -0.00209 0.00000 -0.00413 -0.00413 1.82199 R4 1.82200 -0.00001 0.00000 -0.00001 -0.00001 1.82199 A1 1.81406 -0.00012 0.00000 0.00009 0.00009 1.81415 A2 2.12250 0.00017 0.00000 -0.00935 -0.00934 2.11316 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014781 0.001800 NO RMS Displacement 0.008190 0.001200 NO Predicted change in Energy=-4.507116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104339 -0.000000 -2.767892 2 8 0 -0.218034 -0.000000 4.087166 3 1 0 0.551539 0.000000 3.506346 4 1 0 -0.967174 0.000000 3.480218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.856000 0.000000 3 H 6.308426 0.964155 0.000000 4 H 6.307405 0.964155 1.518938 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6924710 0.7469316 0.7456503 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.6140381195 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 off. Nuclear repulsion after empirical dispersion term = 36.6134308600 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003437 -0.000000 -0.000670 Rot= 1.000000 -0.000000 -0.000024 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69807033 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013348 0.000000000 0.000810985 2 8 0.000015587 0.000000000 -0.000811947 3 1 -0.000002692 -0.000000000 0.000000756 4 1 0.000000453 -0.000000000 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811947 RMS 0.000331334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627714 RMS 0.000269666 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 314 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7085D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00560 0.02448 R3 0.10573 -0.03312 0.62450 R4 -0.02568 0.01387 0.04993 0.59867 A1 -0.00988 -0.00031 0.08563 0.00487 0.15540 A2 -0.02347 0.02401 -0.12105 0.00155 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14030 0.57395 0.67961 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64345669D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.95596 -0.00063 0.00000 0.00000 0.00000 12.95596 R2 11.92120 -0.00018 -0.00000 -0.00006 -0.00006 11.92113 R3 1.82199 -0.00012 0.00000 -0.00000 -0.00000 1.82199 R4 1.82199 -0.00000 0.00000 0.00000 0.00000 1.82199 A1 1.81415 -0.00000 -0.00000 0.00001 0.00001 1.81415 A2 2.11316 -0.00026 0.00000 0.00004 0.00004 2.11320 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-9.575900D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.856 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3084 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9429 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0752 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839889 RMS(Int)= 0.00407597 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00407593 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407593 Iteration 1 RMS(Cart)= 0.00189983 RMS(Int)= 0.00092266 Iteration 2 RMS(Cart)= 0.00043006 RMS(Int)= 0.00100023 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103713 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00104632 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104844 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104892 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102168 0.000000 -2.776528 2 8 0 -0.215797 -0.000000 4.090531 3 1 0 0.550289 -0.000000 3.501535 4 1 0 -0.970331 0.000000 3.490300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.868000 0.000000 3 H 6.311876 0.966335 0.000000 4 H 6.326677 0.964157 1.520661 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7335651 0.7443151 0.7430400 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.5554175357 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 off. Nuclear repulsion after empirical dispersion term = 36.5548106567 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003641 0.000000 -0.011331 Rot= 1.000000 0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69804748 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014061 0.000000000 0.000806700 2 8 0.001722603 0.000000000 -0.002029240 3 1 -0.001753532 -0.000000000 0.001271221 4 1 0.000044990 -0.000000000 -0.000048681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029240 RMS 0.001017817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087564 RMS 0.000868976 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 315 out of 501 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 R4 A1 R1 0.04703 R2 -0.00560 0.02448 R3 0.10573 -0.03312 0.62450 R4 -0.02568 0.01387 0.04993 0.59867 A1 -0.00988 -0.00031 0.08563 0.00487 0.15540 A2 -0.02347 0.02401 -0.12105 0.00155 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14030 0.57387 0.67890 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02071673D-06 EMin= 6.62191045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819167 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.97864 -0.00093 0.00000 0.00000 -0.00000 12.97864 R2 11.92772 0.00012 0.00000 0.01604 0.01605 11.94376 R3 1.82611 -0.00209 0.00000 -0.00413 -0.00413 1.82198 R4 1.82199 -0.00000 0.00000 -0.00001 -0.00001 1.82198 A1 1.81415 -0.00012 0.00000 0.00009 0.00009 1.81424 A2 2.12269 0.00017 0.00000 -0.00934 -0.00934 2.11335 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014776 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-4.507131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104182 0.000000 -2.776910 2 8 0 -0.218080 0.000000 4.090145 3 1 0 0.551509 -0.000000 3.509354 4 1 0 -0.967254 -0.000000 3.483248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.868000 0.000000 3 H 6.320368 0.964150 0.000000 4 H 6.319373 0.964151 1.518988 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6639418 0.7442998 0.7430275 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.5652005034 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 off. Nuclear repulsion after empirical dispersion term = 36.5645936387 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003432 0.000000 -0.000670 Rot= 1.000000 0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69805199 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013281 -0.000000000 0.000806311 2 8 0.000015382 -0.000000000 -0.000807218 3 1 -0.000002493 0.000000000 0.000000711 4 1 0.000000391 0.000000000 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807218 RMS 0.000329413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624103 RMS 0.000268114 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 315 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7056D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00560 0.02449 R3 0.10570 -0.03312 0.62432 R4 -0.02568 0.01388 0.04989 0.59867 A1 -0.00988 -0.00031 0.08561 0.00487 0.15540 A2 -0.02347 0.02401 -0.12100 0.00156 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14031 0.57394 0.67943 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64675571D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.97864 -0.00062 0.00000 0.00000 0.00000 12.97864 R2 11.94376 -0.00018 -0.00000 -0.00006 -0.00006 11.94370 R3 1.82198 -0.00011 0.00000 -0.00000 -0.00000 1.82198 R4 1.82198 -0.00000 0.00000 0.00000 0.00000 1.82198 A1 1.81424 -0.00000 -0.00000 0.00001 0.00001 1.81425 A2 2.11335 -0.00026 0.00000 0.00004 0.00004 2.11340 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-9.913131D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.868 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3204 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9485 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0863 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839955 RMS(Int)= 0.00407592 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00407588 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407588 Iteration 1 RMS(Cart)= 0.00189993 RMS(Int)= 0.00092263 Iteration 2 RMS(Cart)= 0.00043007 RMS(Int)= 0.00100019 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103709 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104628 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104840 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104888 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102015 0.000000 -2.785547 2 8 0 -0.215842 0.000000 4.093511 3 1 0 0.550260 -0.000000 3.504544 4 1 0 -0.970410 -0.000000 3.493330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.880000 0.000000 3 H 6.323820 0.966330 0.000000 4 H 6.338644 0.964152 1.520711 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7052718 0.7416972 0.7404309 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.5067520176 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 off. Nuclear repulsion after empirical dispersion term = 36.5061455282 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003637 0.000000 -0.011331 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69802924 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000014006 -0.000000000 0.000802123 2 8 0.001722504 -0.000000000 -0.002024350 3 1 -0.001753362 0.000000000 0.001271075 4 1 0.000044864 0.000000000 -0.000048847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024350 RMS 0.001016650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002086704 RMS 0.000868202 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 316 out of 501 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 R4 A1 R1 0.04703 R2 -0.00560 0.02449 R3 0.10570 -0.03312 0.62432 R4 -0.02568 0.01388 0.04989 0.59867 A1 -0.00988 -0.00031 0.08561 0.00487 0.15540 A2 -0.02347 0.02401 -0.12100 0.00156 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14030 0.57385 0.67872 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02065963D-06 EMin= 6.62521161D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819011 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.00132 -0.00093 0.00000 0.00000 -0.00000 13.00132 R2 11.95029 0.00013 0.00000 0.01604 0.01604 11.96633 R3 1.82610 -0.00209 0.00000 -0.00413 -0.00413 1.82197 R4 1.82198 -0.00000 0.00000 -0.00001 -0.00001 1.82197 A1 1.81425 -0.00012 0.00000 0.00009 0.00009 1.81434 A2 2.12288 0.00017 0.00000 -0.00934 -0.00933 2.11355 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014774 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-4.507123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.104026 0.000000 -2.785928 2 8 0 -0.218125 0.000000 4.093126 3 1 0 0.551478 -0.000000 3.512361 4 1 0 -0.967335 -0.000000 3.486279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.880000 0.000000 3 H 6.332309 0.964145 0.000000 4 H 6.331342 0.964146 1.519037 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6356873 0.7416820 0.7404185 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.5165361498 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 off. Nuclear repulsion after empirical dispersion term = 36.5159296745 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003427 0.000000 -0.000669 Rot= 1.000000 0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69803376 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013217 -0.000000000 0.000801745 2 8 0.000015189 -0.000000000 -0.000802602 3 1 -0.000002306 0.000000000 0.000000669 4 1 0.000000335 0.000000000 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802602 RMS 0.000327538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620576 RMS 0.000266597 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 316 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7040D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02449 R3 0.10569 -0.03313 0.62422 R4 -0.02569 0.01388 0.04987 0.59867 A1 -0.00988 -0.00031 0.08560 0.00487 0.15540 A2 -0.02346 0.02400 -0.12096 0.00157 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04836 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57394 0.67932 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64923790D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.00132 -0.00062 0.00000 0.00000 0.00000 13.00132 R2 11.96633 -0.00018 -0.00000 -0.00005 -0.00006 11.96627 R3 1.82197 -0.00011 0.00000 -0.00000 -0.00000 1.82197 R4 1.82197 -0.00000 0.00000 0.00000 0.00000 1.82197 A1 1.81434 -0.00000 -0.00000 0.00001 0.00001 1.81434 A2 2.11355 -0.00026 0.00000 0.00004 0.00004 2.11359 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.021008D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.88 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3323 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9539 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0975 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840021 RMS(Int)= 0.00407587 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00407583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407583 Iteration 1 RMS(Cart)= 0.00190004 RMS(Int)= 0.00092259 Iteration 2 RMS(Cart)= 0.00043008 RMS(Int)= 0.00100015 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103704 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104623 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104836 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104884 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101863 0.000000 -2.794565 2 8 0 -0.215886 0.000000 4.096491 3 1 0 0.550231 -0.000000 3.507552 4 1 0 -0.970488 -0.000000 3.496361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.892000 0.000000 3 H 6.335764 0.966326 0.000000 4 H 6.350611 0.964148 1.520760 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6772511 0.7390930 0.7378356 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.4582588394 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 off. Nuclear repulsion after empirical dispersion term = 36.4576527343 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003632 -0.000000 -0.011331 Rot= 1.000000 -0.000000 0.000023 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69801111 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013952 -0.000000000 0.000797651 2 8 0.001722415 -0.000000000 -0.002019576 3 1 -0.001753204 0.000000000 0.001270933 4 1 0.000044742 0.000000000 -0.000049008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019576 RMS 0.001015515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085872 RMS 0.000867450 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 317 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02449 R3 0.10569 -0.03313 0.62422 R4 -0.02569 0.01388 0.04987 0.59867 A1 -0.00988 -0.00031 0.08560 0.00487 0.15540 A2 -0.02346 0.02400 -0.12096 0.00157 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04836 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14030 0.57385 0.67861 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02050848D-06 EMin= 6.62769817D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819012 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.02399 -0.00093 0.00000 0.00000 -0.00000 13.02399 R2 11.97286 0.00013 0.00000 0.01603 0.01604 11.98890 R3 1.82609 -0.00209 0.00000 -0.00413 -0.00413 1.82196 R4 1.82198 -0.00000 0.00000 -0.00001 -0.00001 1.82196 A1 1.81434 -0.00012 0.00000 0.00009 0.00009 1.81443 A2 2.12307 0.00017 0.00000 -0.00934 -0.00933 2.11374 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014774 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-4.507066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103870 0.000000 -2.794946 2 8 0 -0.218171 0.000000 4.096106 3 1 0 0.551448 -0.000000 3.515370 4 1 0 -0.967414 -0.000000 3.489309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.892000 0.000000 3 H 6.344252 0.964141 0.000000 4 H 6.343309 0.964142 1.519086 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6076809 0.7390779 0.7378232 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.4680440357 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 off. Nuclear repulsion after empirical dispersion term = 36.4674379445 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003424 0.000000 -0.000668 Rot= 1.000000 0.000000 -0.000023 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69801562 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013155 -0.000000000 0.000797286 2 8 0.000015018 -0.000000000 -0.000798102 3 1 -0.000002151 0.000000000 0.000000636 4 1 0.000000288 0.000000000 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798102 RMS 0.000325709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617132 RMS 0.000265116 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 317 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7033D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02449 R3 0.10569 -0.03313 0.62418 R4 -0.02569 0.01389 0.04985 0.59867 A1 -0.00988 -0.00031 0.08560 0.00487 0.15540 A2 -0.02346 0.02400 -0.12093 0.00157 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57394 0.67928 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65103162D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.02399 -0.00062 0.00000 0.00000 0.00000 13.02399 R2 11.98890 -0.00018 -0.00000 -0.00005 -0.00005 11.98885 R3 1.82196 -0.00011 0.00000 -0.00000 -0.00000 1.82196 R4 1.82196 -0.00000 0.00000 0.00000 0.00000 1.82196 A1 1.81443 -0.00000 -0.00000 0.00001 0.00001 1.81444 A2 2.11374 -0.00026 0.00000 0.00004 0.00004 2.11378 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.044560D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.892 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3443 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9594 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1085 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840086 RMS(Int)= 0.00407582 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00407578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407578 Iteration 1 RMS(Cart)= 0.00190014 RMS(Int)= 0.00092256 Iteration 2 RMS(Cart)= 0.00043010 RMS(Int)= 0.00100011 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103700 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104619 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104831 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104879 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101711 0.000000 -2.803584 2 8 0 -0.215931 0.000000 4.099471 3 1 0 0.550201 -0.000000 3.510560 4 1 0 -0.970566 -0.000000 3.499390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.904000 0.000000 3 H 6.347708 0.966321 0.000000 4 H 6.362577 0.964143 1.520809 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6494731 0.7365026 0.7352538 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.4099370204 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 off. Nuclear repulsion after empirical dispersion term = 36.4093312942 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003628 -0.000000 -0.011332 Rot= 1.000000 -0.000000 0.000023 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69799308 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013900 -0.000000000 0.000793283 2 8 0.001722342 -0.000000000 -0.002014913 3 1 -0.001753072 0.000000000 0.001270792 4 1 0.000044630 0.000000000 -0.000049162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014913 RMS 0.001014413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085078 RMS 0.000866723 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 318 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02449 R3 0.10569 -0.03313 0.62418 R4 -0.02569 0.01389 0.04985 0.59867 A1 -0.00988 -0.00031 0.08560 0.00487 0.15540 A2 -0.02346 0.02400 -0.12093 0.00157 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14030 0.57386 0.67857 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.02023173D-06 EMin= 6.62949738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819123 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.04667 -0.00092 0.00000 0.00000 -0.00000 13.04667 R2 11.99543 0.00013 0.00000 0.01603 0.01604 12.01147 R3 1.82608 -0.00209 0.00000 -0.00413 -0.00413 1.82195 R4 1.82197 -0.00000 0.00000 -0.00001 -0.00001 1.82196 A1 1.81444 -0.00012 0.00000 0.00009 0.00009 1.81453 A2 2.12326 0.00017 0.00000 -0.00934 -0.00933 2.11393 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014777 0.001800 NO RMS Displacement 0.008186 0.001200 NO Predicted change in Energy=-4.506944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103714 0.000000 -2.803964 2 8 0 -0.218217 0.000000 4.099086 3 1 0 0.551418 -0.000000 3.518380 4 1 0 -0.967493 -0.000000 3.492336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.904000 0.000000 3 H 6.356196 0.964136 0.000000 4 H 6.355274 0.964137 1.519135 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5799032 0.7364876 0.7352415 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.4197231794 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 off. Nuclear repulsion after empirical dispersion term = 36.4191174669 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003421 -0.000000 -0.000667 Rot= 1.000000 -0.000000 -0.000023 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69799759 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013095 -0.000000000 0.000792931 2 8 0.000014876 -0.000000000 -0.000793719 3 1 -0.000002036 0.000000000 0.000000612 4 1 0.000000256 0.000000000 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793719 RMS 0.000323925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613768 RMS 0.000263670 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 318 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7034D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10570 -0.03313 0.62420 R4 -0.02569 0.01389 0.04984 0.59867 A1 -0.00988 -0.00031 0.08561 0.00487 0.15540 A2 -0.02346 0.02400 -0.12092 0.00157 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57396 0.67928 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65231101D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.04667 -0.00061 0.00000 0.00000 0.00000 13.04667 R2 12.01147 -0.00018 -0.00000 -0.00005 -0.00005 12.01142 R3 1.82195 -0.00011 0.00000 -0.00000 -0.00000 1.82195 R4 1.82196 -0.00000 0.00000 0.00000 0.00000 1.82196 A1 1.81453 -0.00000 -0.00000 0.00001 0.00001 1.81453 A2 2.11393 -0.00026 0.00000 0.00003 0.00003 2.11397 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.060596D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.904 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3562 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9647 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1194 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840151 RMS(Int)= 0.00407576 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00407572 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407572 Iteration 1 RMS(Cart)= 0.00190024 RMS(Int)= 0.00092252 Iteration 2 RMS(Cart)= 0.00043011 RMS(Int)= 0.00100007 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103696 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104615 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104827 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104875 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101559 0.000000 -2.812601 2 8 0 -0.215977 0.000000 4.102452 3 1 0 0.550173 -0.000000 3.513570 4 1 0 -0.970644 -0.000000 3.502417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.916000 0.000000 3 H 6.359654 0.966316 0.000000 4 H 6.374541 0.964139 1.520857 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6219172 0.7339257 0.7326856 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.3617856066 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 off. Nuclear repulsion after empirical dispersion term = 36.3611802543 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003625 -0.000000 -0.011332 Rot= 1.000000 -0.000000 0.000023 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69797514 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013848 -0.000000000 0.000789016 2 8 0.001722290 -0.000000000 -0.002010358 3 1 -0.001752975 0.000000000 0.001270653 4 1 0.000044534 0.000000000 -0.000049311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010358 RMS 0.001013346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084328 RMS 0.000866024 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 319 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10570 -0.03313 0.62420 R4 -0.02569 0.01389 0.04984 0.59867 A1 -0.00988 -0.00031 0.08561 0.00487 0.15540 A2 -0.02346 0.02400 -0.12092 0.00157 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14030 0.57387 0.67857 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01982279D-06 EMin= 6.63078229D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819294 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.06935 -0.00092 0.00000 0.00000 -0.00000 13.06935 R2 12.01800 0.00013 0.00000 0.01604 0.01604 12.03405 R3 1.82607 -0.00208 0.00000 -0.00413 -0.00413 1.82195 R4 1.82196 -0.00000 0.00000 -0.00001 -0.00001 1.82195 A1 1.81453 -0.00012 0.00000 0.00009 0.00009 1.81462 A2 2.12345 0.00018 0.00000 -0.00934 -0.00933 2.11412 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014781 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-4.506755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103560 0.000000 -2.812982 2 8 0 -0.218265 0.000000 4.102067 3 1 0 0.551389 -0.000000 3.521392 4 1 0 -0.967571 -0.000000 3.495361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.916000 0.000000 3 H 6.368143 0.964132 0.000000 4 H 6.367237 0.964133 1.519183 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5523434 0.7339108 0.7326734 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.3715726450 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 off. Nuclear repulsion after empirical dispersion term = 36.3709673062 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003418 0.000000 -0.000667 Rot= 1.000000 0.000000 -0.000023 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69797966 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013037 -0.000000000 0.000788678 2 8 0.000014767 -0.000000000 -0.000789451 3 1 -0.000001969 0.000000000 0.000000600 4 1 0.000000239 0.000000000 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789451 RMS 0.000322185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610484 RMS 0.000262258 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 319 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7039D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10571 -0.03314 0.62424 R4 -0.02569 0.01389 0.04983 0.59867 A1 -0.00988 -0.00031 0.08562 0.00487 0.15540 A2 -0.02346 0.02400 -0.12091 0.00157 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57397 0.67930 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65326976D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.06935 -0.00061 0.00000 0.00000 0.00000 13.06935 R2 12.03405 -0.00018 -0.00000 -0.00005 -0.00005 12.03400 R3 1.82195 -0.00011 0.00000 -0.00000 -0.00000 1.82194 R4 1.82195 -0.00000 0.00000 0.00000 0.00000 1.82195 A1 1.81462 -0.00000 -0.00000 0.00001 0.00001 1.81462 A2 2.11412 -0.00025 0.00000 0.00003 0.00003 2.11415 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.068949D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.916 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3681 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.97 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.13 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840216 RMS(Int)= 0.00407571 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00407567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407567 Iteration 1 RMS(Cart)= 0.00190034 RMS(Int)= 0.00092249 Iteration 2 RMS(Cart)= 0.00043012 RMS(Int)= 0.00100003 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103692 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104610 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104822 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104870 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101408 -0.000000 -2.821619 2 8 0 -0.216023 -0.000000 4.105433 3 1 0 0.550144 0.000000 3.516582 4 1 0 -0.970720 0.000000 3.505443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.928000 0.000000 3 H 6.371602 0.966312 0.000000 4 H 6.386503 0.964134 1.520905 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5945731 0.7313624 0.7301308 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.3138036754 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 off. Nuclear repulsion after empirical dispersion term = 36.3131986919 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003621 -0.000000 -0.011332 Rot= 1.000000 -0.000000 0.000022 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69795730 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013797 0.000000000 0.000784847 2 8 0.001722262 0.000000000 -0.002005908 3 1 -0.001752917 -0.000000000 0.001270515 4 1 0.000044453 -0.000000000 -0.000049453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005908 RMS 0.001012315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083625 RMS 0.000865353 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 320 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10571 -0.03314 0.62424 R4 -0.02569 0.01389 0.04983 0.59867 A1 -0.00988 -0.00031 0.08562 0.00487 0.15540 A2 -0.02346 0.02400 -0.12091 0.00157 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14029 0.57388 0.67859 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01929710D-06 EMin= 6.63174563D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819476 RMS(Int)= 0.00004030 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.09202 -0.00092 0.00000 0.00000 -0.00000 13.09202 R2 12.04058 0.00013 0.00000 0.01604 0.01604 12.05663 R3 1.82606 -0.00208 0.00000 -0.00413 -0.00413 1.82194 R4 1.82195 -0.00000 0.00000 -0.00001 -0.00001 1.82194 A1 1.81463 -0.00012 0.00000 0.00009 0.00009 1.81471 A2 2.12364 0.00018 0.00000 -0.00934 -0.00934 2.11430 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014784 0.001800 NO RMS Displacement 0.008190 0.001200 NO Predicted change in Energy=-4.506507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103405 -0.000000 -2.821999 2 8 0 -0.218313 -0.000000 4.105048 3 1 0 0.551360 0.000000 3.524405 4 1 0 -0.967648 0.000000 3.498384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.928000 0.000000 3 H 6.380091 0.964127 0.000000 4 H 6.379198 0.964128 1.519231 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5249984 0.7313475 0.7301187 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.3235915420 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 off. Nuclear repulsion after empirical dispersion term = 36.3229865718 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003416 -0.000000 -0.000666 Rot= 1.000000 -0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69796182 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012980 0.000000000 0.000784522 2 8 0.000014689 0.000000000 -0.000785294 3 1 -0.000001947 -0.000000000 0.000000598 4 1 0.000000237 -0.000000000 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785294 RMS 0.000320488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607275 RMS 0.000260879 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 320 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7044D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10572 -0.03314 0.62429 R4 -0.02570 0.01389 0.04983 0.59867 A1 -0.00988 -0.00031 0.08564 0.00487 0.15540 A2 -0.02346 0.02400 -0.12091 0.00158 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57399 0.67934 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65409507D-03 Quartic linear search produced a step of -0.00000. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.09202 -0.00061 0.00000 0.00000 0.00000 13.09202 R2 12.05663 -0.00018 -0.00000 -0.00005 -0.00005 12.05658 R3 1.82194 -0.00011 0.00000 -0.00000 -0.00000 1.82194 R4 1.82194 -0.00000 0.00000 0.00000 0.00000 1.82194 A1 1.81471 -0.00000 -0.00000 0.00001 0.00001 1.81472 A2 2.11430 -0.00025 0.00000 0.00003 0.00003 2.11433 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.070239D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.928 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3801 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9753 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1406 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840281 RMS(Int)= 0.00407565 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00407561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407561 Iteration 1 RMS(Cart)= 0.00190043 RMS(Int)= 0.00092245 Iteration 2 RMS(Cart)= 0.00043013 RMS(Int)= 0.00099999 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103687 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104606 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104818 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104866 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101257 0.000000 -2.830637 2 8 0 -0.216070 -0.000000 4.108413 3 1 0 0.550116 0.000000 3.519594 4 1 0 -0.970796 0.000000 3.508468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.940000 0.000000 3 H 6.383551 0.966307 0.000000 4 H 6.398464 0.964130 1.520953 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5674400 0.7288124 0.7275894 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.2659903360 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 off. Nuclear repulsion after empirical dispersion term = 36.2653857162 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003618 0.000000 -0.011333 Rot= 1.000000 0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69793956 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013746 0.000000000 0.000780772 2 8 0.001722257 0.000000000 -0.002001561 3 1 -0.001752899 -0.000000000 0.001270380 4 1 0.000044388 -0.000000000 -0.000049591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001561 RMS 0.001011318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082969 RMS 0.000864710 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 321 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10572 -0.03314 0.62429 R4 -0.02570 0.01389 0.04983 0.59867 A1 -0.00988 -0.00031 0.08564 0.00487 0.15540 A2 -0.02346 0.02400 -0.12091 0.00158 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14029 0.57390 0.67863 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01868513D-06 EMin= 6.63257395D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819627 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.11470 -0.00091 0.00000 0.00000 -0.00000 13.11470 R2 12.06316 0.00013 0.00000 0.01604 0.01604 12.07921 R3 1.82606 -0.00208 0.00000 -0.00413 -0.00413 1.82193 R4 1.82194 -0.00000 0.00000 -0.00001 -0.00001 1.82193 A1 1.81472 -0.00012 0.00000 0.00009 0.00009 1.81480 A2 2.12382 0.00018 0.00000 -0.00934 -0.00934 2.11448 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014788 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-4.506216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103251 0.000000 -2.831016 2 8 0 -0.218362 0.000000 4.108029 3 1 0 0.551331 -0.000000 3.527419 4 1 0 -0.967725 -0.000000 3.501406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.940000 0.000000 3 H 6.392041 0.964123 0.000000 4 H 6.391158 0.964124 1.519278 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4978716 0.7287977 0.7275773 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.2757790188 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 off. Nuclear repulsion after empirical dispersion term = 36.2751744121 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003413 0.000000 -0.000666 Rot= 1.000000 0.000000 -0.000022 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69794407 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012924 -0.000000000 0.000780460 2 8 0.000014639 -0.000000000 -0.000781241 3 1 -0.000001964 0.000000000 0.000000606 4 1 0.000000249 0.000000000 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781241 RMS 0.000318831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604139 RMS 0.000259530 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 321 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10573 -0.03314 0.62433 R4 -0.02570 0.01389 0.04982 0.59867 A1 -0.00987 -0.00031 0.08565 0.00487 0.15540 A2 -0.02346 0.02399 -0.12090 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14030 0.57400 0.67936 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65494476D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.11470 -0.00060 -0.00000 0.00000 0.00000 13.11470 R2 12.07921 -0.00018 0.00000 -0.00005 -0.00005 12.07916 R3 1.82193 -0.00011 -0.00000 -0.00000 -0.00000 1.82193 R4 1.82193 -0.00000 -0.00000 0.00000 0.00000 1.82193 A1 1.81480 -0.00000 0.00000 0.00000 0.00000 1.81481 A2 2.11448 -0.00025 -0.00000 0.00003 0.00003 2.11452 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.065363D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.94 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.392 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9805 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.151 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840346 RMS(Int)= 0.00407560 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00407556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407556 Iteration 1 RMS(Cart)= 0.00190053 RMS(Int)= 0.00092241 Iteration 2 RMS(Cart)= 0.00043014 RMS(Int)= 0.00099995 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103682 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104601 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104813 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104861 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101106 0.000000 -2.839654 2 8 0 -0.216117 0.000000 4.111394 3 1 0 0.550088 -0.000000 3.522607 4 1 0 -0.970872 0.000000 3.511491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.952000 0.000000 3 H 6.395500 0.966303 0.000000 4 H 6.410424 0.964126 1.521000 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5405252 0.7262758 0.7250612 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.2183447280 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 off. Nuclear repulsion after empirical dispersion term = 36.2177404670 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003615 -0.000000 -0.011333 Rot= 1.000000 -0.000000 0.000022 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69792190 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013695 -0.000000000 0.000776788 2 8 0.001722275 -0.000000000 -0.001997315 3 1 -0.001752916 0.000000000 0.001270250 4 1 0.000044336 0.000000000 -0.000049723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997315 RMS 0.001010354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082358 RMS 0.000864093 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 322 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02449 R3 0.10573 -0.03314 0.62433 R4 -0.02570 0.01389 0.04982 0.59867 A1 -0.00987 -0.00031 0.08565 0.00487 0.15540 A2 -0.02346 0.02399 -0.12090 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14029 0.57392 0.67865 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01802404D-06 EMin= 6.63342467D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819714 RMS(Int)= 0.00004033 Iteration 2 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.13738 -0.00091 0.00000 0.00000 -0.00000 13.13738 R2 12.08574 0.00013 0.00000 0.01604 0.01604 12.10179 R3 1.82605 -0.00208 0.00000 -0.00413 -0.00413 1.82192 R4 1.82193 -0.00000 0.00000 -0.00001 -0.00001 1.82192 A1 1.81481 -0.00012 0.00000 0.00008 0.00008 1.81489 A2 2.12400 0.00018 0.00000 -0.00934 -0.00934 2.11466 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-4.505901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.103097 -0.000000 -2.840034 2 8 0 -0.218411 -0.000000 4.111010 3 1 0 0.551301 0.000000 3.530433 4 1 0 -0.967801 0.000000 3.504428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.952000 0.000000 3 H 6.403990 0.964119 0.000000 4 H 6.403117 0.964120 1.519325 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4709710 0.7262611 0.7250491 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.2281342544 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 off. Nuclear repulsion after empirical dispersion term = 36.2275300064 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003410 -0.000000 -0.000665 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69792641 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012870 0.000000000 0.000776486 2 8 0.000014609 0.000000000 -0.000777284 3 1 -0.000002011 -0.000000000 0.000000621 4 1 0.000000272 -0.000000000 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777284 RMS 0.000317213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601071 RMS 0.000258212 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 322 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7047D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10574 -0.03314 0.62435 R4 -0.02570 0.01389 0.04981 0.59867 A1 -0.00987 -0.00032 0.08566 0.00487 0.15541 A2 -0.02346 0.02399 -0.12089 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14029 0.57402 0.67937 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65593097D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.13738 -0.00060 -0.00000 0.00000 0.00000 13.13738 R2 12.10179 -0.00017 0.00000 -0.00005 -0.00005 12.10174 R3 1.82192 -0.00011 -0.00000 -0.00000 -0.00000 1.82192 R4 1.82192 -0.00000 -0.00000 0.00000 0.00000 1.82192 A1 1.81489 -0.00000 0.00000 0.00000 0.00000 1.81490 A2 2.11466 -0.00025 -0.00000 0.00003 0.00003 2.11470 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.056035D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.952 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.404 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9857 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1614 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840410 RMS(Int)= 0.00407554 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00407550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407550 Iteration 1 RMS(Cart)= 0.00190062 RMS(Int)= 0.00092238 Iteration 2 RMS(Cart)= 0.00043015 RMS(Int)= 0.00099991 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103678 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104596 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104808 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104856 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100955 0.000000 -2.848672 2 8 0 -0.216164 -0.000000 4.114375 3 1 0 0.550059 0.000000 3.525620 4 1 0 -0.970947 0.000000 3.514515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.964000 0.000000 3 H 6.407449 0.966298 0.000000 4 H 6.422385 0.964121 1.521047 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5138407 0.7237524 0.7225461 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.1708660157 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 off. Nuclear repulsion after empirical dispersion term = 36.1702621087 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003612 0.000000 -0.011333 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69790433 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013644 0.000000000 0.000772887 2 8 0.001722310 0.000000000 -0.001993166 3 1 -0.001752960 -0.000000000 0.001270129 4 1 0.000044295 -0.000000000 -0.000049850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993166 RMS 0.001009420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081785 RMS 0.000863499 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 323 out of 501 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 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10574 -0.03314 0.62435 R4 -0.02570 0.01389 0.04981 0.59867 A1 -0.00987 -0.00032 0.08566 0.00487 0.15541 A2 -0.02346 0.02399 -0.12089 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14029 0.57393 0.67866 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01734989D-06 EMin= 6.63440990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819719 RMS(Int)= 0.00004034 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.16005 -0.00091 0.00000 0.00000 -0.00000 13.16005 R2 12.10832 0.00013 0.00000 0.01604 0.01604 12.12437 R3 1.82604 -0.00208 0.00000 -0.00413 -0.00413 1.82191 R4 1.82193 -0.00000 0.00000 -0.00001 -0.00001 1.82191 A1 1.81490 -0.00012 0.00000 0.00008 0.00008 1.81498 A2 2.12418 0.00018 0.00000 -0.00934 -0.00934 2.11485 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-4.505581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102943 -0.000000 -2.849051 2 8 0 -0.218459 -0.000000 4.113991 3 1 0 0.551272 0.000000 3.533446 4 1 0 -0.967877 0.000000 3.507451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.964000 0.000000 3 H 6.415938 0.964115 0.000000 4 H 6.415078 0.964116 1.519372 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.4443060 0.7237378 0.7225341 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.1806564471 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 off. Nuclear repulsion after empirical dispersion term = 36.1800525529 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003407 -0.000000 -0.000664 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69790885 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012817 0.000000000 0.000772596 2 8 0.000014592 0.000000000 -0.000773415 3 1 -0.000002076 -0.000000000 0.000000640 4 1 0.000000301 -0.000000000 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773415 RMS 0.000315629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598068 RMS 0.000256921 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 323 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7042D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10574 -0.03314 0.62434 R4 -0.02570 0.01390 0.04979 0.59867 A1 -0.00987 -0.00032 0.08566 0.00487 0.15541 A2 -0.02346 0.02399 -0.12088 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14029 0.57403 0.67934 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65711206D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.16005 -0.00060 -0.00000 0.00000 0.00000 13.16005 R2 12.12437 -0.00017 0.00000 -0.00005 -0.00005 12.12432 R3 1.82191 -0.00011 -0.00000 -0.00000 -0.00000 1.82191 R4 1.82191 -0.00000 -0.00000 0.00000 0.00000 1.82191 A1 1.81498 -0.00000 0.00000 0.00000 0.00000 1.81499 A2 2.11485 -0.00025 -0.00000 0.00003 0.00003 2.11488 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.043973D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.964 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4159 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9908 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1718 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840474 RMS(Int)= 0.00407549 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00407545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407545 Iteration 1 RMS(Cart)= 0.00190072 RMS(Int)= 0.00092234 Iteration 2 RMS(Cart)= 0.00043016 RMS(Int)= 0.00099987 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103674 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104592 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104804 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104852 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100804 -0.000000 -2.857689 2 8 0 -0.216211 -0.000000 4.117357 3 1 0 0.550030 0.000000 3.528631 4 1 0 -0.971023 0.000000 3.517539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.976000 0.000000 3 H 6.419397 0.966294 0.000000 4 H 6.434346 0.964117 1.521093 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4874005 0.7212421 0.7200441 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.1235533806 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 off. Nuclear repulsion after empirical dispersion term = 36.1229498228 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003609 0.000000 -0.011334 Rot= 1.000000 0.000000 0.000021 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69788686 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013593 0.000000000 0.000769065 2 8 0.001722358 0.000000000 -0.001989110 3 1 -0.001753022 -0.000000000 0.001270018 4 1 0.000044258 -0.000000000 -0.000049973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989110 RMS 0.001008514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081242 RMS 0.000862926 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 324 out of 501 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 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10574 -0.03314 0.62434 R4 -0.02570 0.01390 0.04979 0.59867 A1 -0.00987 -0.00032 0.08566 0.00487 0.15541 A2 -0.02346 0.02399 -0.12088 0.00158 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57394 0.67863 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01669172D-06 EMin= 6.63558823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819639 RMS(Int)= 0.00004034 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.18273 -0.00090 0.00000 0.00000 -0.00000 13.18273 R2 12.13090 0.00013 0.00000 0.01603 0.01604 12.14694 R3 1.82603 -0.00208 0.00000 -0.00413 -0.00413 1.82191 R4 1.82192 -0.00000 0.00000 -0.00001 -0.00001 1.82191 A1 1.81499 -0.00012 0.00000 0.00008 0.00008 1.81507 A2 2.12437 0.00018 0.00000 -0.00934 -0.00933 2.11503 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-4.505269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102788 0.000000 -2.858067 2 8 0 -0.218506 -0.000000 4.116973 3 1 0 0.551241 -0.000000 3.536457 4 1 0 -0.967954 0.000000 3.510475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.976000 0.000000 3 H 6.427885 0.964111 0.000000 4 H 6.427040 0.964111 1.519418 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4178853 0.7212276 0.7200322 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.1333448027 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 off. Nuclear repulsion after empirical dispersion term = 36.1327412575 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003403 0.000000 -0.000664 Rot= 1.000000 0.000000 -0.000021 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69789137 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012765 0.000000000 0.000768782 2 8 0.000014579 0.000000000 -0.000769624 3 1 -0.000002146 -0.000000000 0.000000660 4 1 0.000000332 -0.000000000 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769624 RMS 0.000314076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595124 RMS 0.000255655 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 324 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7030D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00561 0.02450 R3 0.10574 -0.03315 0.62430 R4 -0.02570 0.01390 0.04977 0.59867 A1 -0.00987 -0.00032 0.08565 0.00486 0.15541 A2 -0.02345 0.02399 -0.12086 0.00159 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14029 0.57403 0.67929 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65849283D-03 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.18273 -0.00060 -0.00000 0.00000 0.00000 13.18273 R2 12.14694 -0.00017 0.00000 -0.00005 -0.00005 12.14689 R3 1.82191 -0.00011 -0.00000 -0.00000 -0.00000 1.82191 R4 1.82191 -0.00000 -0.00000 0.00000 0.00000 1.82191 A1 1.81507 -0.00000 0.00000 0.00000 0.00000 1.81508 A2 2.11503 -0.00025 -0.00000 0.00003 0.00003 2.11506 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.031071D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.976 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4279 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9959 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1824 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840537 RMS(Int)= 0.00407544 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00407540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407540 Iteration 1 RMS(Cart)= 0.00190082 RMS(Int)= 0.00092230 Iteration 2 RMS(Cart)= 0.00043017 RMS(Int)= 0.00099983 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103669 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104588 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104799 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104848 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100652 0.000000 -2.866705 2 8 0 -0.216257 -0.000000 4.120338 3 1 0 0.550001 -0.000000 3.531640 4 1 0 -0.971099 0.000000 3.520565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.988000 0.000000 3 H 6.431343 0.966290 0.000000 4 H 6.446309 0.964113 1.521139 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4612166 0.7187449 0.7175551 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.0764060116 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 off. Nuclear repulsion after empirical dispersion term = 36.0758027984 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003606 -0.000000 -0.011334 Rot= 1.000000 -0.000000 0.000021 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69786946 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013542 0.000000000 0.000765314 2 8 0.001722414 0.000000000 -0.001985143 3 1 -0.001753093 -0.000000000 0.001269919 4 1 0.000044221 -0.000000000 -0.000050090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985143 RMS 0.001007633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080722 RMS 0.000862370 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 325 out of 501 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 R4 A1 R1 0.04704 R2 -0.00561 0.02450 R3 0.10574 -0.03315 0.62430 R4 -0.02570 0.01390 0.04977 0.59867 A1 -0.00987 -0.00032 0.08565 0.00486 0.15541 A2 -0.02345 0.02399 -0.12086 0.00159 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57395 0.67858 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01607038D-06 EMin= 6.63696487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819478 RMS(Int)= 0.00004033 Iteration 2 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.20541 -0.00090 0.00000 0.00000 -0.00000 13.20541 R2 12.15348 0.00013 0.00000 0.01603 0.01603 12.16951 R3 1.82602 -0.00208 0.00000 -0.00413 -0.00412 1.82190 R4 1.82191 -0.00000 0.00000 -0.00001 -0.00001 1.82190 A1 1.81508 -0.00012 0.00000 0.00008 0.00008 1.81516 A2 2.12455 0.00018 0.00000 -0.00934 -0.00933 2.11522 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014788 0.001800 NO RMS Displacement 0.008190 0.001200 NO Predicted change in Energy=-4.504977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102632 -0.000000 -2.867084 2 8 0 -0.218553 -0.000000 4.119954 3 1 0 0.551210 0.000000 3.539466 4 1 0 -0.968032 0.000000 3.513502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 6.988000 0.000000 3 H 6.439828 0.964107 0.000000 4 H 6.439006 0.964107 1.519464 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3917148 0.7187305 0.7175433 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.0861985261 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 off. Nuclear repulsion after empirical dispersion term = 36.0855953252 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003399 -0.000000 -0.000663 Rot= 1.000000 -0.000000 -0.000020 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69787398 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012714 0.000000000 0.000765038 2 8 0.000014562 0.000000000 -0.000765900 3 1 -0.000002209 -0.000000000 0.000000678 4 1 0.000000361 -0.000000000 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765900 RMS 0.000312552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592234 RMS 0.000254413 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 325 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7014D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10572 -0.03315 0.62423 R4 -0.02571 0.01390 0.04975 0.59867 A1 -0.00988 -0.00031 0.08564 0.00486 0.15540 A2 -0.02345 0.02399 -0.12083 0.00159 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57404 0.67921 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66003257D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.20541 -0.00059 -0.00000 0.00000 0.00000 13.20541 R2 12.16951 -0.00017 0.00000 -0.00005 -0.00005 12.16946 R3 1.82190 -0.00011 -0.00000 -0.00000 -0.00000 1.82190 R4 1.82190 -0.00000 -0.00000 0.00000 0.00000 1.82190 A1 1.81516 -0.00000 0.00000 0.00000 0.00000 1.81516 A2 2.11522 -0.00025 -0.00000 0.00003 0.00003 2.11525 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.019112D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.988 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4398 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.001 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1931 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840599 RMS(Int)= 0.00407539 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00407535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407535 Iteration 1 RMS(Cart)= 0.00190092 RMS(Int)= 0.00092227 Iteration 2 RMS(Cart)= 0.00043018 RMS(Int)= 0.00099979 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103666 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104584 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104796 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104844 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100500 0.000000 -2.875722 2 8 0 -0.216302 -0.000000 4.123320 3 1 0 0.549970 -0.000000 3.534647 4 1 0 -0.971175 0.000000 3.523593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.000000 0.000000 3 H 6.443287 0.966286 0.000000 4 H 6.458275 0.964109 1.521185 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4352964 0.7162606 0.7150790 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.0294230976 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 off. Nuclear repulsion after empirical dispersion term = 36.0288202242 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003603 0.000000 -0.011334 Rot= 1.000000 0.000000 0.000020 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69785215 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013491 0.000000000 0.000761625 2 8 0.001722472 0.000000000 -0.001981257 3 1 -0.001753163 -0.000000000 0.001269832 4 1 0.000044181 -0.000000000 -0.000050201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981257 RMS 0.001006772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080217 RMS 0.000861826 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 326 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10572 -0.03315 0.62423 R4 -0.02571 0.01390 0.04975 0.59867 A1 -0.00988 -0.00031 0.08564 0.00486 0.15540 A2 -0.02345 0.02399 -0.12083 0.00159 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57395 0.67850 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01549750D-06 EMin= 6.63849968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819255 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.22808 -0.00090 0.00000 0.00000 -0.00000 13.22808 R2 12.17605 0.00013 0.00000 0.01602 0.01603 12.19208 R3 1.82602 -0.00208 0.00000 -0.00413 -0.00412 1.82189 R4 1.82190 -0.00000 0.00000 -0.00001 -0.00001 1.82189 A1 1.81516 -0.00012 0.00000 0.00008 0.00008 1.81525 A2 2.12474 0.00018 0.00000 -0.00934 -0.00933 2.11541 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014785 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-4.504710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102476 0.000000 -2.876100 2 8 0 -0.218598 0.000000 4.122936 3 1 0 0.551177 -0.000000 3.542471 4 1 0 -0.968110 -0.000000 3.516531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.000000 0.000000 3 H 6.451768 0.964103 0.000000 4 H 6.450974 0.964103 1.519509 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3657957 0.7162463 0.7150672 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 36.0392168123 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 off. Nuclear repulsion after empirical dispersion term = 36.0386139512 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003394 0.000000 -0.000662 Rot= 1.000000 0.000000 -0.000020 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69785667 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012664 -0.000000000 0.000761356 2 8 0.000014536 -0.000000000 -0.000762233 3 1 -0.000002259 0.000000000 0.000000693 4 1 0.000000386 0.000000000 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762233 RMS 0.000311052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589392 RMS 0.000253191 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 326 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6994D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10571 -0.03315 0.62414 R4 -0.02571 0.01391 0.04972 0.59867 A1 -0.00988 -0.00031 0.08562 0.00486 0.15540 A2 -0.02344 0.02399 -0.12080 0.00160 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57404 0.67911 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66165697D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.22808 -0.00059 -0.00000 0.00000 0.00000 13.22808 R2 12.19208 -0.00017 0.00000 -0.00005 -0.00005 12.19203 R3 1.82189 -0.00011 -0.00000 -0.00000 -0.00000 1.82189 R4 1.82189 -0.00000 -0.00000 0.00000 0.00000 1.82189 A1 1.81525 -0.00000 0.00000 0.00000 0.00000 1.81525 A2 2.11541 -0.00025 -0.00000 0.00003 0.00003 2.11544 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.009559D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.0 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4518 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0059 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2041 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840661 RMS(Int)= 0.00407535 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00407531 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407531 Iteration 1 RMS(Cart)= 0.00190102 RMS(Int)= 0.00092224 Iteration 2 RMS(Cart)= 0.00043020 RMS(Int)= 0.00099976 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103662 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104580 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104792 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104840 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100347 0.000000 -2.884739 2 8 0 -0.216345 0.000000 4.126302 3 1 0 0.549938 -0.000000 3.537651 4 1 0 -0.971253 0.000000 3.526624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.012000 0.000000 3 H 6.455227 0.966281 0.000000 4 H 6.470244 0.964105 1.521230 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4096411 0.7137892 0.7126156 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.9826038234 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 off. Nuclear repulsion after empirical dispersion term = 35.9820012852 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003601 -0.000000 -0.011335 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69783493 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013439 -0.000000000 0.000757992 2 8 0.001722529 -0.000000000 -0.001977446 3 1 -0.001753225 0.000000000 0.001269759 4 1 0.000044134 0.000000000 -0.000050305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977446 RMS 0.001005928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079720 RMS 0.000861292 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 327 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10571 -0.03315 0.62414 R4 -0.02571 0.01391 0.04972 0.59867 A1 -0.00988 -0.00031 0.08562 0.00486 0.15540 A2 -0.02344 0.02399 -0.12080 0.00160 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57395 0.67840 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01497688D-06 EMin= 6.64011890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818991 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.25076 -0.00089 0.00000 0.00000 -0.00000 13.25076 R2 12.19861 0.00014 0.00000 0.01602 0.01602 12.21463 R3 1.82601 -0.00208 0.00000 -0.00413 -0.00412 1.82188 R4 1.82189 -0.00000 0.00000 -0.00001 -0.00001 1.82188 A1 1.81525 -0.00012 0.00000 0.00008 0.00008 1.81533 A2 2.12493 0.00019 0.00000 -0.00933 -0.00932 2.11561 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014781 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-4.504468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102319 0.000000 -2.885117 2 8 0 -0.218642 0.000000 4.125918 3 1 0 0.551143 -0.000000 3.545472 4 1 0 -0.968190 -0.000000 3.519564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.012000 0.000000 3 H 6.463705 0.964099 0.000000 4 H 6.462945 0.964099 1.519554 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3401238 0.7137749 0.7126039 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.9923988441 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 off. Nuclear repulsion after empirical dispersion term = 35.9917963180 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003390 0.000000 -0.000662 Rot= 1.000000 0.000000 -0.000020 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69783944 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012614 -0.000000000 0.000757728 2 8 0.000014497 -0.000000000 -0.000758615 3 1 -0.000002287 0.000000000 0.000000702 4 1 0.000000405 0.000000000 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758615 RMS 0.000309573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586591 RMS 0.000251988 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 327 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6972D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10569 -0.03315 0.62403 R4 -0.02572 0.01391 0.04969 0.59867 A1 -0.00988 -0.00031 0.08559 0.00486 0.15540 A2 -0.02344 0.02399 -0.12078 0.00161 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57404 0.67900 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66327263D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.25076 -0.00059 -0.00000 0.00000 0.00000 13.25076 R2 12.21463 -0.00017 0.00000 -0.00005 -0.00005 12.21459 R3 1.82188 -0.00011 -0.00000 -0.00000 -0.00000 1.82188 R4 1.82188 -0.00000 -0.00000 0.00000 0.00000 1.82188 A1 1.81533 -0.00000 0.00000 0.00000 0.00000 1.81534 A2 2.11561 -0.00024 -0.00000 0.00003 0.00003 2.11564 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.003359D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.012 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4637 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0109 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2153 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840722 RMS(Int)= 0.00407531 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00407527 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407527 Iteration 1 RMS(Cart)= 0.00190112 RMS(Int)= 0.00092222 Iteration 2 RMS(Cart)= 0.00043021 RMS(Int)= 0.00099973 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103659 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104577 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104789 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104837 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100193 0.000000 -2.893755 2 8 0 -0.216388 0.000000 4.129284 3 1 0 0.549904 -0.000000 3.540651 4 1 0 -0.971331 -0.000000 3.529658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.024000 0.000000 3 H 6.467164 0.966277 0.000000 4 H 6.482215 0.964101 1.521275 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3842451 0.7113306 0.7101650 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.9359473656 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 off. Nuclear repulsion after empirical dispersion term = 35.9353451583 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003598 -0.000000 -0.011335 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69781778 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013387 -0.000000000 0.000754406 2 8 0.001722582 -0.000000000 -0.001973702 3 1 -0.001753275 0.000000000 0.001269699 4 1 0.000044079 0.000000000 -0.000050402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973702 RMS 0.001005099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079227 RMS 0.000860764 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 328 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10569 -0.03315 0.62403 R4 -0.02572 0.01391 0.04969 0.59867 A1 -0.00988 -0.00031 0.08559 0.00486 0.15540 A2 -0.02344 0.02399 -0.12078 0.00161 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57395 0.67829 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01450598D-06 EMin= 6.64172968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818713 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.27344 -0.00089 0.00000 0.00000 -0.00000 13.27344 R2 12.22117 0.00014 0.00000 0.01601 0.01602 12.23718 R3 1.82600 -0.00208 0.00000 -0.00413 -0.00412 1.82188 R4 1.82189 -0.00000 0.00000 -0.00001 -0.00001 1.82188 A1 1.81534 -0.00012 0.00000 0.00008 0.00008 1.81542 A2 2.12512 0.00019 0.00000 -0.00933 -0.00932 2.11580 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014777 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-4.504252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102161 -0.000000 -2.894133 2 8 0 -0.218685 -0.000000 4.128901 3 1 0 0.551108 0.000000 3.548471 4 1 0 -0.968270 0.000000 3.522599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.024000 0.000000 3 H 6.475639 0.964095 0.000000 4 H 6.474920 0.964095 1.519598 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3146896 0.7113164 0.7101533 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.9457437896 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 off. Nuclear repulsion after empirical dispersion term = 35.9451415942 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003385 -0.000000 -0.000661 Rot= 1.000000 -0.000000 -0.000019 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69782230 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012566 0.000000000 0.000754146 2 8 0.000014443 0.000000000 -0.000755036 3 1 -0.000002292 -0.000000000 0.000000707 4 1 0.000000415 -0.000000000 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755036 RMS 0.000308111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583826 RMS 0.000250799 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 328 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6949D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10567 -0.03316 0.62392 R4 -0.02572 0.01392 0.04966 0.59867 A1 -0.00989 -0.00031 0.08556 0.00486 0.15540 A2 -0.02343 0.02399 -0.12075 0.00161 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14031 0.57404 0.67888 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66478011D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.27344 -0.00058 -0.00000 0.00000 0.00000 13.27344 R2 12.23718 -0.00017 0.00000 -0.00005 -0.00005 12.23714 R3 1.82188 -0.00011 -0.00000 -0.00000 -0.00000 1.82188 R4 1.82188 -0.00000 -0.00000 0.00000 0.00000 1.82188 A1 1.81542 -0.00000 0.00000 0.00000 0.00000 1.81542 A2 2.11580 -0.00024 -0.00000 0.00003 0.00003 2.11584 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.000911D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.024 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4756 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0158 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2267 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840783 RMS(Int)= 0.00407527 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00407524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407524 Iteration 1 RMS(Cart)= 0.00190123 RMS(Int)= 0.00092220 Iteration 2 RMS(Cart)= 0.00043023 RMS(Int)= 0.00099970 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103656 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104574 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104786 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104834 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100038 0.000000 -2.902771 2 8 0 -0.216429 -0.000000 4.132266 3 1 0 0.549870 -0.000000 3.543649 4 1 0 -0.971410 0.000000 3.532695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.036000 0.000000 3 H 6.479098 0.966273 0.000000 4 H 6.494190 0.964097 1.521319 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3590965 0.7088846 0.7077269 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.8894528947 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 off. Nuclear repulsion after empirical dispersion term = 35.8888510138 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003594 0.000000 -0.011335 Rot= 1.000000 0.000000 0.000019 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69780072 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013334 0.000000000 0.000750858 2 8 0.001722630 0.000000000 -0.001970016 3 1 -0.001753310 -0.000000000 0.001269651 4 1 0.000044014 -0.000000000 -0.000050493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970016 RMS 0.001004282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078734 RMS 0.000860242 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 329 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10567 -0.03316 0.62392 R4 -0.02572 0.01392 0.04966 0.59867 A1 -0.00989 -0.00031 0.08556 0.00486 0.15540 A2 -0.02343 0.02399 -0.12075 0.00161 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14030 0.57395 0.67817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01407715D-06 EMin= 6.64323302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818445 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.29611 -0.00089 0.00000 0.00000 -0.00000 13.29611 R2 12.24372 0.00014 0.00000 0.01600 0.01601 12.25973 R3 1.82599 -0.00208 0.00000 -0.00413 -0.00412 1.82187 R4 1.82188 -0.00000 0.00000 -0.00001 -0.00001 1.82187 A1 1.81542 -0.00012 0.00000 0.00008 0.00008 1.81550 A2 2.12532 0.00019 0.00000 -0.00932 -0.00932 2.11601 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014773 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-4.504056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.102002 0.000000 -2.903149 2 8 0 -0.218726 0.000000 4.131883 3 1 0 0.551072 -0.000000 3.551466 4 1 0 -0.968351 -0.000000 3.525637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.036000 0.000000 3 H 6.487570 0.964091 0.000000 4 H 6.486898 0.964091 1.519642 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.2894790 0.7088705 0.7077153 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.8992508061 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 off. Nuclear repulsion after empirical dispersion term = 35.8986489369 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003381 0.000000 -0.000660 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69780523 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012517 -0.000000000 0.000750601 2 8 0.000014374 -0.000000000 -0.000751488 3 1 -0.000002275 0.000000000 0.000000706 4 1 0.000000417 0.000000000 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751488 RMS 0.000306663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581089 RMS 0.000249623 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 329 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6926D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10565 -0.03316 0.62382 R4 -0.02573 0.01392 0.04962 0.59867 A1 -0.00989 -0.00030 0.08553 0.00486 0.15539 A2 -0.02343 0.02399 -0.12073 0.00162 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57404 0.67877 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66608538D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.29611 -0.00058 -0.00000 0.00000 0.00000 13.29611 R2 12.25973 -0.00017 0.00000 -0.00005 -0.00005 12.25968 R3 1.82187 -0.00011 -0.00000 -0.00000 -0.00000 1.82187 R4 1.82187 -0.00000 -0.00000 0.00000 0.00000 1.82187 A1 1.81550 -0.00000 0.00000 0.00000 0.00000 1.81551 A2 2.11601 -0.00024 -0.00000 0.00003 0.00003 2.11604 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.002162D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.036 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4876 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0206 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2383 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840842 RMS(Int)= 0.00407524 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00407521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407521 Iteration 1 RMS(Cart)= 0.00190133 RMS(Int)= 0.00092218 Iteration 2 RMS(Cart)= 0.00043025 RMS(Int)= 0.00099968 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103654 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104572 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104783 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104832 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099882 0.000000 -2.911787 2 8 0 -0.216469 0.000000 4.135248 3 1 0 0.549834 -0.000000 3.546644 4 1 0 -0.971490 -0.000000 3.535733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.048000 0.000000 3 H 6.491029 0.966269 0.000000 4 H 6.506168 0.964093 1.521363 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3341782 0.7064512 0.7053014 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.8431195766 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 off. Nuclear repulsion after empirical dispersion term = 35.8425180176 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003591 0.000000 -0.011336 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69778374 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013280 -0.000000000 0.000747339 2 8 0.001722671 -0.000000000 -0.001966377 3 1 -0.001753332 0.000000000 0.001269614 4 1 0.000043941 0.000000000 -0.000050576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966377 RMS 0.001003473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078239 RMS 0.000859723 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 330 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10565 -0.03316 0.62382 R4 -0.02573 0.01392 0.04962 0.59867 A1 -0.00989 -0.00030 0.08553 0.00486 0.15539 A2 -0.02343 0.02399 -0.12073 0.00162 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14030 0.57395 0.67806 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01367840D-06 EMin= 6.64453523D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818210 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.31879 -0.00089 0.00000 0.00000 -0.00000 13.31879 R2 12.26627 0.00014 0.00000 0.01600 0.01600 12.28227 R3 1.82598 -0.00208 0.00000 -0.00413 -0.00412 1.82186 R4 1.82187 -0.00000 0.00000 -0.00001 -0.00001 1.82186 A1 1.81551 -0.00012 0.00000 0.00008 0.00008 1.81559 A2 2.12552 0.00019 0.00000 -0.00932 -0.00931 2.11621 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014770 0.001800 NO RMS Displacement 0.008177 0.001200 NO Predicted change in Energy=-4.503875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101842 0.000000 -2.912164 2 8 0 -0.218766 0.000000 4.134866 3 1 0 0.551035 -0.000000 3.554460 4 1 0 -0.968433 -0.000000 3.528677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.048000 0.000000 3 H 6.499498 0.964087 0.000000 4 H 6.498879 0.964087 1.519686 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2644742 0.7064372 0.7052899 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.8529190424 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 off. Nuclear repulsion after empirical dispersion term = 35.8523174950 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003376 -0.000000 -0.000660 Rot= 1.000000 -0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69778825 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012468 -0.000000000 0.000747086 2 8 0.000014292 -0.000000000 -0.000747964 3 1 -0.000002236 0.000000000 0.000000700 4 1 0.000000412 0.000000000 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747964 RMS 0.000305226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578374 RMS 0.000248456 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 330 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6906D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10563 -0.03316 0.62374 R4 -0.02573 0.01393 0.04960 0.59867 A1 -0.00990 -0.00030 0.08551 0.00485 0.15539 A2 -0.02343 0.02399 -0.12071 0.00163 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57404 0.67868 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66710784D-03 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.31879 -0.00058 -0.00000 0.00000 0.00000 13.31879 R2 12.28227 -0.00017 0.00000 -0.00005 -0.00004 12.28223 R3 1.82186 -0.00011 -0.00000 -0.00000 -0.00000 1.82186 R4 1.82186 -0.00000 -0.00000 0.00000 0.00000 1.82186 A1 1.81559 -0.00000 0.00000 0.00000 0.00000 1.81559 A2 2.11621 -0.00024 -0.00000 0.00003 0.00003 2.11624 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.006384D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.048 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4995 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0255 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2501 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840902 RMS(Int)= 0.00407522 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00407518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407518 Iteration 1 RMS(Cart)= 0.00190144 RMS(Int)= 0.00092216 Iteration 2 RMS(Cart)= 0.00043027 RMS(Int)= 0.00099966 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103652 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104569 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104781 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104829 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099726 0.000000 -2.920803 2 8 0 -0.216508 0.000000 4.138231 3 1 0 0.549798 -0.000000 3.549636 4 1 0 -0.971570 -0.000000 3.538774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.060000 0.000000 3 H 6.502959 0.966265 0.000000 4 H 6.518148 0.964089 1.521407 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3094694 0.7040304 0.7028883 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.7969465757 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 off. Nuclear repulsion after empirical dispersion term = 35.7963453345 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003588 0.000000 -0.011336 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69776683 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013225 -0.000000000 0.000743842 2 8 0.001722705 -0.000000000 -0.001962775 3 1 -0.001753340 0.000000000 0.001269585 4 1 0.000043860 0.000000000 -0.000050652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962775 RMS 0.001002672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077741 RMS 0.000859206 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 331 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10563 -0.03316 0.62374 R4 -0.02573 0.01393 0.04960 0.59867 A1 -0.00990 -0.00030 0.08551 0.00485 0.15539 A2 -0.02343 0.02399 -0.12071 0.00163 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14031 0.57396 0.67797 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01329381D-06 EMin= 6.64555596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818028 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.34147 -0.00088 0.00000 0.00000 -0.00000 13.34147 R2 12.28881 0.00014 0.00000 0.01599 0.01600 12.30481 R3 1.82598 -0.00208 0.00000 -0.00413 -0.00412 1.82185 R4 1.82186 -0.00000 0.00000 -0.00001 -0.00001 1.82185 A1 1.81559 -0.00012 0.00000 0.00008 0.00008 1.81567 A2 2.12573 0.00019 0.00000 -0.00932 -0.00931 2.11642 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014767 0.001800 NO RMS Displacement 0.008175 0.001200 NO Predicted change in Energy=-4.503699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101683 0.000000 -2.921180 2 8 0 -0.218806 0.000000 4.137848 3 1 0 0.550997 -0.000000 3.557451 4 1 0 -0.968515 -0.000000 3.531719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.060000 0.000000 3 H 6.511425 0.964084 0.000000 4 H 6.510861 0.964083 1.519730 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2396552 0.7040164 0.7028769 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.8067476431 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 off. Nuclear repulsion after empirical dispersion term = 35.8061464134 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003372 -0.000000 -0.000659 Rot= 1.000000 -0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69777134 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012419 -0.000000000 0.000743591 2 8 0.000014199 -0.000000000 -0.000744457 3 1 -0.000002180 0.000000000 0.000000691 4 1 0.000000401 0.000000000 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744457 RMS 0.000303796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575675 RMS 0.000247296 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 331 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6890D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10562 -0.03317 0.62368 R4 -0.02574 0.01393 0.04957 0.59867 A1 -0.00990 -0.00030 0.08548 0.00485 0.15539 A2 -0.02342 0.02399 -0.12070 0.00163 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14032 0.57405 0.67861 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66778574D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.34147 -0.00058 -0.00000 0.00000 0.00000 13.34147 R2 12.30481 -0.00017 0.00000 -0.00004 -0.00004 12.30477 R3 1.82185 -0.00011 -0.00000 -0.00000 -0.00000 1.82185 R4 1.82185 -0.00000 -0.00000 0.00000 0.00000 1.82185 A1 1.81567 -0.00000 0.00000 0.00000 0.00000 1.81567 A2 2.11642 -0.00024 -0.00000 0.00003 0.00003 2.11645 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.013017D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.06 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5114 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0303 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2619 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840960 RMS(Int)= 0.00407519 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00407515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407515 Iteration 1 RMS(Cart)= 0.00190156 RMS(Int)= 0.00092214 Iteration 2 RMS(Cart)= 0.00043029 RMS(Int)= 0.00099964 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103650 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104567 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104779 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104827 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099570 0.000000 -2.929819 2 8 0 -0.216547 0.000000 4.141213 3 1 0 0.549761 -0.000000 3.552627 4 1 0 -0.971651 -0.000000 3.541816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.072000 0.000000 3 H 6.514886 0.966261 0.000000 4 H 6.530130 0.964085 1.521450 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2849467 0.7016219 0.7004876 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.7509330576 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 off. Nuclear repulsion after empirical dispersion term = 35.7503321299 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003585 -0.000000 -0.011337 Rot= 1.000000 -0.000000 0.000018 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69775001 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013169 -0.000000000 0.000740358 2 8 0.001722734 -0.000000000 -0.001959200 3 1 -0.001753337 0.000000000 0.001269563 4 1 0.000043771 0.000000000 -0.000050721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959200 RMS 0.001001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077240 RMS 0.000858689 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 332 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10562 -0.03317 0.62368 R4 -0.02574 0.01393 0.04957 0.59867 A1 -0.00990 -0.00030 0.08548 0.00485 0.15539 A2 -0.02342 0.02399 -0.12070 0.00163 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14031 0.57396 0.67790 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01290546D-06 EMin= 6.64623356D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817911 RMS(Int)= 0.00004020 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.36414 -0.00088 0.00000 0.00000 -0.00000 13.36414 R2 12.31135 0.00014 0.00000 0.01599 0.01599 12.32735 R3 1.82597 -0.00208 0.00000 -0.00413 -0.00412 1.82185 R4 1.82186 -0.00000 0.00000 -0.00001 -0.00001 1.82185 A1 1.81568 -0.00012 0.00000 0.00008 0.00008 1.81575 A2 2.12593 0.00019 0.00000 -0.00931 -0.00931 2.11663 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014766 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-4.503521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101523 0.000000 -2.930196 2 8 0 -0.218845 0.000000 4.140831 3 1 0 0.550958 -0.000000 3.560441 4 1 0 -0.968597 0.000000 3.534761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.072000 0.000000 3 H 6.523350 0.964080 0.000000 4 H 6.522844 0.964079 1.519773 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.2150009 0.7016081 0.7004762 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.7607357539 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 off. Nuclear repulsion after empirical dispersion term = 35.7601348375 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003368 -0.000000 -0.000659 Rot= 1.000000 -0.000000 -0.000018 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69775452 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012369 -0.000000000 0.000740109 2 8 0.000014098 -0.000000000 -0.000740959 3 1 -0.000002113 0.000000000 0.000000678 4 1 0.000000385 0.000000000 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740959 RMS 0.000302371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572985 RMS 0.000246140 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 332 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6878D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03317 0.62365 R4 -0.02574 0.01393 0.04955 0.59867 A1 -0.00990 -0.00029 0.08546 0.00485 0.15538 A2 -0.02342 0.02399 -0.12070 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14032 0.57406 0.67856 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66807896D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.36414 -0.00057 -0.00000 0.00000 0.00000 13.36414 R2 12.32735 -0.00017 0.00000 -0.00004 -0.00004 12.32731 R3 1.82185 -0.00010 -0.00000 -0.00000 -0.00000 1.82185 R4 1.82185 -0.00000 -0.00000 0.00000 0.00000 1.82185 A1 1.81575 -0.00000 0.00000 0.00000 0.00000 1.81576 A2 2.11663 -0.00024 -0.00000 0.00003 0.00003 2.11666 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.021122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.072 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5234 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.035 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2738 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841018 RMS(Int)= 0.00407517 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00407513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407513 Iteration 1 RMS(Cart)= 0.00190167 RMS(Int)= 0.00092213 Iteration 2 RMS(Cart)= 0.00043031 RMS(Int)= 0.00099963 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103648 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104565 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104777 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104825 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099413 0.000000 -2.938835 2 8 0 -0.216585 -0.000000 4.144196 3 1 0 0.549723 -0.000000 3.555618 4 1 0 -0.971732 0.000000 3.544859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.084000 0.000000 3 H 6.526813 0.966257 0.000000 4 H 6.542112 0.964081 1.521493 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2605862 0.6992258 0.6980992 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.7050781911 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 off. Nuclear repulsion after empirical dispersion term = 35.7044775727 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003581 -0.000000 -0.011337 Rot= 1.000000 -0.000000 0.000018 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69773326 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013111 0.000000000 0.000736880 2 8 0.001722759 0.000000000 -0.001955642 3 1 -0.001753326 0.000000000 0.001269545 4 1 0.000043679 -0.000000000 -0.000050783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955642 RMS 0.001001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076736 RMS 0.000858174 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 333 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03317 0.62365 R4 -0.02574 0.01393 0.04955 0.59867 A1 -0.00990 -0.00029 0.08546 0.00485 0.15538 A2 -0.02342 0.02399 -0.12070 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14032 0.57398 0.67785 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01249462D-06 EMin= 6.64652798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817867 RMS(Int)= 0.00004020 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.38682 -0.00088 0.00000 0.00000 -0.00000 13.38682 R2 12.33389 0.00014 0.00000 0.01599 0.01599 12.34988 R3 1.82596 -0.00208 0.00000 -0.00413 -0.00412 1.82184 R4 1.82185 -0.00000 0.00000 -0.00001 -0.00001 1.82184 A1 1.81576 -0.00012 0.00000 0.00008 0.00008 1.81584 A2 2.12614 0.00019 0.00000 -0.00931 -0.00931 2.11684 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014766 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-4.503330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101362 -0.000000 -2.939211 2 8 0 -0.218885 -0.000000 4.143814 3 1 0 0.550920 0.000000 3.563431 4 1 0 -0.968680 0.000000 3.537804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.084000 0.000000 3 H 6.535276 0.964076 0.000000 4 H 6.534827 0.964075 1.519816 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1904903 0.6992120 0.6980878 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.7148825243 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 off. Nuclear repulsion after empirical dispersion term = 35.7142819170 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003365 -0.000000 -0.000658 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69773777 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012319 0.000000000 0.000736632 2 8 0.000013991 0.000000000 -0.000737465 3 1 -0.000002038 -0.000000000 0.000000665 4 1 0.000000365 -0.000000000 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737465 RMS 0.000300948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570299 RMS 0.000244986 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 333 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6870D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03318 0.62365 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00991 -0.00029 0.08545 0.00485 0.15538 A2 -0.02342 0.02399 -0.12070 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14033 0.57408 0.67855 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66796948D-03 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.38682 -0.00057 -0.00000 0.00000 0.00000 13.38682 R2 12.34988 -0.00017 0.00000 -0.00004 -0.00004 12.34984 R3 1.82184 -0.00010 -0.00000 -0.00000 -0.00000 1.82184 R4 1.82184 -0.00000 -0.00000 0.00000 0.00000 1.82184 A1 1.81584 -0.00000 0.00000 0.00000 0.00000 1.81584 A2 2.11684 -0.00024 -0.00000 0.00003 0.00003 2.11686 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.029840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.084 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5353 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0398 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2857 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841076 RMS(Int)= 0.00407515 Iteration 2 RMS(Cart)= 0.00001737 RMS(Int)= 0.00407511 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407511 Iteration 1 RMS(Cart)= 0.00190178 RMS(Int)= 0.00092211 Iteration 2 RMS(Cart)= 0.00043033 RMS(Int)= 0.00099961 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103646 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104564 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104775 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104823 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099257 0.000000 -2.947850 2 8 0 -0.216623 0.000000 4.147179 3 1 0 0.549686 -0.000000 3.558607 4 1 0 -0.971813 -0.000000 3.547902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.096000 0.000000 3 H 6.538740 0.966254 0.000000 4 H 6.554095 0.964077 1.521536 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2363638 0.6968420 0.6957230 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.6593811504 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 off. Nuclear repulsion after empirical dispersion term = 35.6587808372 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003578 0.000000 -0.011337 Rot= 1.000000 0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69771659 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000013052 -0.000000000 0.000733401 2 8 0.001722780 -0.000000000 -0.001952090 3 1 -0.001753310 0.000000000 0.001269529 4 1 0.000043583 0.000000000 -0.000050839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952090 RMS 0.001000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076229 RMS 0.000857657 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 334 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03318 0.62365 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00991 -0.00029 0.08545 0.00485 0.15538 A2 -0.02342 0.02399 -0.12070 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14032 0.57399 0.67784 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01204266D-06 EMin= 6.64642109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817900 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.40950 -0.00088 0.00000 0.00000 -0.00000 13.40950 R2 12.35643 0.00014 0.00000 0.01599 0.01599 12.37242 R3 1.82595 -0.00208 0.00000 -0.00413 -0.00412 1.82183 R4 1.82184 -0.00000 0.00000 -0.00001 -0.00001 1.82183 A1 1.81584 -0.00012 0.00000 0.00008 0.00008 1.81592 A2 2.12635 0.00019 0.00000 -0.00931 -0.00931 2.11704 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014768 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-4.503118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101202 -0.000000 -2.948227 2 8 0 -0.218924 -0.000000 4.146797 3 1 0 0.550881 0.000000 3.566422 4 1 0 -0.968762 0.000000 3.540846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.096000 0.000000 3 H 6.547203 0.964072 0.000000 4 H 6.546810 0.964071 1.519858 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1661031 0.6968283 0.6957117 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.6691871102 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 off. Nuclear repulsion after empirical dispersion term = 35.6685868080 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003362 -0.000000 -0.000658 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69772111 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012266 0.000000000 0.000733153 2 8 0.000013882 0.000000000 -0.000733968 3 1 -0.000001960 -0.000000000 0.000000650 4 1 0.000000344 -0.000000000 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733968 RMS 0.000299523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567611 RMS 0.000243830 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 334 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6868D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03318 0.62369 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00991 -0.00029 0.08544 0.00485 0.15538 A2 -0.02342 0.02400 -0.12072 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14033 0.57410 0.67856 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66745986D-03 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.40950 -0.00057 -0.00000 0.00000 0.00000 13.40950 R2 12.37242 -0.00016 0.00000 -0.00004 -0.00004 12.37238 R3 1.82183 -0.00010 -0.00000 -0.00000 -0.00000 1.82183 R4 1.82183 -0.00000 -0.00000 0.00000 0.00000 1.82183 A1 1.81592 -0.00000 0.00000 0.00000 0.00000 1.81592 A2 2.11704 -0.00024 -0.00000 0.00003 0.00003 2.11707 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.038449D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.096 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5472 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0445 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2975 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841134 RMS(Int)= 0.00407512 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00407508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407508 Iteration 1 RMS(Cart)= 0.00190189 RMS(Int)= 0.00092209 Iteration 2 RMS(Cart)= 0.00043035 RMS(Int)= 0.00099959 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103644 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104562 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104773 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104822 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099100 -0.000000 -2.956866 2 8 0 -0.216662 -0.000000 4.150162 3 1 0 0.549648 0.000000 3.561598 4 1 0 -0.971893 0.000000 3.550944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.108000 0.000000 3 H 6.550668 0.966250 0.000000 4 H 6.566077 0.964073 1.521579 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2122569 0.6944703 0.6933588 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.6138411167 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 off. Nuclear repulsion after empirical dispersion term = 35.6132411048 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003575 0.000000 -0.011338 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69770001 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012991 0.000000000 0.000729913 2 8 0.001722798 0.000000000 -0.001948534 3 1 -0.001753292 -0.000000000 0.001269511 4 1 0.000043485 -0.000000000 -0.000050890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948534 RMS 0.000999497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075719 RMS 0.000857140 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 335 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10561 -0.03318 0.62369 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00991 -0.00029 0.08544 0.00485 0.15538 A2 -0.02342 0.02400 -0.12072 0.00164 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14032 0.57402 0.67786 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01153248D-06 EMin= 6.64591536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818007 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.43217 -0.00087 0.00000 0.00000 -0.00000 13.43217 R2 12.37897 0.00014 0.00000 0.01599 0.01599 12.39496 R3 1.82595 -0.00208 0.00000 -0.00413 -0.00412 1.82182 R4 1.82183 -0.00000 0.00000 -0.00001 -0.00001 1.82182 A1 1.81592 -0.00012 0.00000 0.00008 0.00008 1.81600 A2 2.12655 0.00019 0.00000 -0.00931 -0.00931 2.11725 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014770 0.001800 NO RMS Displacement 0.008175 0.001200 NO Predicted change in Energy=-4.502876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.101043 -0.000000 -2.957242 2 8 0 -0.218964 -0.000000 4.149780 3 1 0 0.550843 0.000000 3.569414 4 1 0 -0.968843 0.000000 3.543886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.108000 0.000000 3 H 6.559130 0.964068 0.000000 4 H 6.558792 0.964067 1.519901 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1418207 0.6944567 0.6933476 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.6236486766 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 off. Nuclear repulsion after empirical dispersion term = 35.6230486755 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003359 -0.000000 -0.000657 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69770452 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012212 0.000000000 0.000729666 2 8 0.000013774 0.000000000 -0.000730463 3 1 -0.000001884 -0.000000000 0.000000636 4 1 0.000000322 -0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730463 RMS 0.000298095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564916 RMS 0.000242672 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 335 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6870D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10562 -0.03319 0.62376 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00991 -0.00029 0.08543 0.00485 0.15538 A2 -0.02343 0.02400 -0.12074 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14033 0.57413 0.67861 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66657087D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.43217 -0.00056 -0.00000 0.00000 0.00000 13.43217 R2 12.39496 -0.00016 0.00000 -0.00004 -0.00003 12.39493 R3 1.82182 -0.00010 -0.00000 -0.00000 -0.00000 1.82182 R4 1.82182 -0.00000 -0.00000 0.00000 0.00000 1.82182 A1 1.81600 -0.00000 0.00000 0.00000 0.00000 1.81600 A2 2.11725 -0.00024 -0.00000 0.00003 0.00002 2.11727 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.046357D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.108 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5591 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0492 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3092 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841192 RMS(Int)= 0.00407510 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00407506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407506 Iteration 1 RMS(Cart)= 0.00190200 RMS(Int)= 0.00092208 Iteration 2 RMS(Cart)= 0.00043037 RMS(Int)= 0.00099957 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103642 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104560 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104771 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104819 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098944 -0.000000 -2.965882 2 8 0 -0.216701 -0.000000 4.153145 3 1 0 0.549611 0.000000 3.564590 4 1 0 -0.971973 0.000000 3.553985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.120000 0.000000 3 H 6.562597 0.966246 0.000000 4 H 6.578058 0.964069 1.521621 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1882444 0.6921107 0.6910067 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.5684572775 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 off. Nuclear repulsion after empirical dispersion term = 35.5678575627 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003571 0.000000 -0.011338 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69768350 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012928 0.000000000 0.000726411 2 8 0.001722815 0.000000000 -0.001944962 3 1 -0.001753267 -0.000000000 0.001269489 4 1 0.000043380 -0.000000000 -0.000050939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944962 RMS 0.000998700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075201 RMS 0.000856619 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 336 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10562 -0.03319 0.62376 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00991 -0.00029 0.08543 0.00485 0.15538 A2 -0.02343 0.02400 -0.12074 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14033 0.57404 0.67790 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01097099D-06 EMin= 6.64503136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818192 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.45485 -0.00087 0.00000 0.00000 -0.00000 13.45485 R2 12.40151 0.00014 0.00000 0.01599 0.01599 12.41750 R3 1.82594 -0.00208 0.00000 -0.00413 -0.00412 1.82182 R4 1.82183 -0.00000 0.00000 -0.00001 -0.00001 1.82182 A1 1.81600 -0.00012 0.00000 0.00008 0.00008 1.81608 A2 2.12675 0.00020 0.00000 -0.00932 -0.00931 2.11745 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014774 0.001800 NO RMS Displacement 0.008177 0.001200 NO Predicted change in Energy=-4.502607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100884 -0.000000 -2.966257 2 8 0 -0.219005 -0.000000 4.152763 3 1 0 0.550805 0.000000 3.572408 4 1 0 -0.968924 0.000000 3.546925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.120000 0.000000 3 H 6.571061 0.964064 0.000000 4 H 6.570771 0.964063 1.519943 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1176228 0.6920971 0.6909955 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.5782663788 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 off. Nuclear repulsion after empirical dispersion term = 35.5776666748 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003357 -0.000000 -0.000657 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69768801 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012157 0.000000000 0.000726163 2 8 0.000013662 0.000000000 -0.000726946 3 1 -0.000001811 -0.000000000 0.000000621 4 1 0.000000306 -0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726946 RMS 0.000296662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562209 RMS 0.000241509 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 336 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6878D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10563 -0.03319 0.62387 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08543 0.00485 0.15538 A2 -0.02343 0.02400 -0.12076 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57416 0.67869 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66533791D-03 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.45485 -0.00056 -0.00000 0.00000 0.00000 13.45485 R2 12.41750 -0.00016 0.00000 -0.00004 -0.00003 12.41747 R3 1.82182 -0.00010 -0.00000 -0.00000 -0.00000 1.82182 R4 1.82182 -0.00000 -0.00000 0.00000 0.00000 1.82182 A1 1.81608 -0.00000 0.00000 0.00000 0.00000 1.81609 A2 2.11745 -0.00023 -0.00000 0.00002 0.00002 2.11747 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.053220D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.12 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5711 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0539 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3207 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841249 RMS(Int)= 0.00407507 Iteration 2 RMS(Cart)= 0.00001739 RMS(Int)= 0.00407503 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407503 Iteration 1 RMS(Cart)= 0.00190210 RMS(Int)= 0.00092206 Iteration 2 RMS(Cart)= 0.00043039 RMS(Int)= 0.00099955 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103640 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104557 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104769 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104817 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098788 -0.000000 -2.974897 2 8 0 -0.216741 -0.000000 4.156127 3 1 0 0.549574 0.000000 3.567583 4 1 0 -0.972053 0.000000 3.557025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.132000 0.000000 3 H 6.574528 0.966242 0.000000 4 H 6.590037 0.964065 1.521664 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1643079 0.6897631 0.6886665 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.5232288258 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 off. Nuclear repulsion after empirical dispersion term = 35.5226294044 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003568 0.000000 -0.011339 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69766707 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012863 0.000000000 0.000722890 2 8 0.001722829 0.000000000 -0.001941373 3 1 -0.001753250 -0.000000000 0.001269462 4 1 0.000043284 -0.000000000 -0.000050979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941373 RMS 0.000997902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074685 RMS 0.000856098 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 337 out of 501 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 R4 A1 R1 0.04701 R2 -0.00561 0.02452 R3 0.10563 -0.03319 0.62387 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08543 0.00485 0.15538 A2 -0.02343 0.02400 -0.12076 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57408 0.67798 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.01029102D-06 EMin= 6.64380444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818428 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.47753 -0.00087 0.00000 0.00000 -0.00000 13.47753 R2 12.42406 0.00014 0.00000 0.01599 0.01600 12.44005 R3 1.82593 -0.00207 0.00000 -0.00413 -0.00412 1.82181 R4 1.82182 -0.00000 0.00000 -0.00001 -0.00001 1.82181 A1 1.81609 -0.00012 0.00000 0.00008 0.00008 1.81616 A2 2.12695 0.00020 0.00000 -0.00932 -0.00931 2.11764 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.014779 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-4.502278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100725 -0.000000 -2.975273 2 8 0 -0.219047 -0.000000 4.155746 3 1 0 0.550769 0.000000 3.575404 4 1 0 -0.969004 0.000000 3.549961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.132000 0.000000 3 H 6.582993 0.964060 0.000000 4 H 6.582749 0.964059 1.519985 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0935055 0.6897496 0.6886554 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.5330394505 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 off. Nuclear repulsion after empirical dispersion term = 35.5324400397 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003355 -0.000000 -0.000656 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69767158 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012099 0.000000000 0.000722641 2 8 0.000013566 0.000000000 -0.000723410 3 1 -0.000001750 -0.000000000 0.000000612 4 1 0.000000283 -0.000000000 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723410 RMS 0.000295221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559487 RMS 0.000240339 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 337 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6889D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02452 R3 0.10565 -0.03319 0.62400 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08544 0.00485 0.15538 A2 -0.02343 0.02400 -0.12079 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57420 0.67879 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66381361D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.47753 -0.00056 -0.00000 0.00000 0.00000 13.47753 R2 12.44005 -0.00016 0.00000 -0.00003 -0.00003 12.44002 R3 1.82181 -0.00010 -0.00000 -0.00000 -0.00000 1.82181 R4 1.82181 -0.00000 -0.00000 0.00000 0.00000 1.82181 A1 1.81616 -0.00000 0.00000 0.00000 0.00000 1.81617 A2 2.11764 -0.00023 -0.00000 0.00002 0.00002 2.11766 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.058417D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.132 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.583 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0585 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.332 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841307 RMS(Int)= 0.00407504 Iteration 2 RMS(Cart)= 0.00001739 RMS(Int)= 0.00407500 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407500 Iteration 1 RMS(Cart)= 0.00190221 RMS(Int)= 0.00092204 Iteration 2 RMS(Cart)= 0.00043040 RMS(Int)= 0.00099953 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103638 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104555 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104767 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104815 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098633 -0.000000 -2.983912 2 8 0 -0.216781 -0.000000 4.159110 3 1 0 0.549538 0.000000 3.570578 4 1 0 -0.972131 0.000000 3.560062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.144000 0.000000 3 H 6.586461 0.966238 0.000000 4 H 6.602015 0.964061 1.521706 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1404289 0.6874275 0.6863382 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.4781549663 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 off. Nuclear repulsion after empirical dispersion term = 35.4775558344 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003565 0.000000 -0.011339 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69765072 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012796 0.000000000 0.000719345 2 8 0.001722842 0.000000000 -0.001937756 3 1 -0.001753237 -0.000000000 0.001269427 4 1 0.000043191 -0.000000000 -0.000051016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937756 RMS 0.000997098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074166 RMS 0.000855574 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 338 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02452 R3 0.10565 -0.03319 0.62400 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08544 0.00485 0.15538 A2 -0.02343 0.02400 -0.12079 0.00165 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57411 0.67808 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00953313D-06 EMin= 6.64228667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818714 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.50020 -0.00086 0.00000 0.00000 -0.00000 13.50020 R2 12.44661 0.00014 0.00000 0.01600 0.01600 12.46261 R3 1.82592 -0.00207 0.00000 -0.00413 -0.00412 1.82180 R4 1.82181 -0.00000 0.00000 -0.00001 -0.00001 1.82180 A1 1.81617 -0.00012 0.00000 0.00008 0.00008 1.81625 A2 2.12715 0.00020 0.00000 -0.00932 -0.00931 2.11784 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014785 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-4.501910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100567 -0.000000 -2.984288 2 8 0 -0.219090 -0.000000 4.158729 3 1 0 0.550732 0.000000 3.578402 4 1 0 -0.969083 0.000000 3.552995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.144000 0.000000 3 H 6.594929 0.964057 0.000000 4 H 6.594724 0.964056 1.520027 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0694456 0.6874140 0.6863271 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.4879670468 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 off. Nuclear repulsion after empirical dispersion term = 35.4873679252 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003353 0.000000 -0.000656 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69765523 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012039 0.000000000 0.000719095 2 8 0.000013469 0.000000000 -0.000719851 3 1 -0.000001696 -0.000000000 0.000000602 4 1 0.000000266 -0.000000000 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719851 RMS 0.000293770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556746 RMS 0.000239161 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 338 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6904D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10567 -0.03320 0.62415 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08545 0.00485 0.15538 A2 -0.02344 0.02400 -0.12083 0.00165 -0.02397 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57423 0.67891 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66204881D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.50020 -0.00056 -0.00000 0.00000 0.00000 13.50020 R2 12.46261 -0.00016 0.00000 -0.00003 -0.00003 12.46258 R3 1.82180 -0.00010 -0.00000 -0.00000 -0.00000 1.82180 R4 1.82180 -0.00000 -0.00000 0.00000 0.00000 1.82180 A1 1.81625 -0.00000 0.00000 0.00000 0.00000 1.81625 A2 2.11784 -0.00023 -0.00000 0.00002 0.00002 2.11786 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.062272D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.144 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5949 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0632 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.343 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841364 RMS(Int)= 0.00407501 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00407497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407497 Iteration 1 RMS(Cart)= 0.00190231 RMS(Int)= 0.00092202 Iteration 2 RMS(Cart)= 0.00043042 RMS(Int)= 0.00099951 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103635 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104552 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104764 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104812 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098478 0.000000 -2.992928 2 8 0 -0.216823 -0.000000 4.162093 3 1 0 0.549503 0.000000 3.573576 4 1 0 -0.972209 0.000000 3.563096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.156000 0.000000 3 H 6.598398 0.966234 0.000000 4 H 6.613989 0.964057 1.521748 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.1165985 0.6851037 0.6840217 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.4332349114 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 off. Nuclear repulsion after empirical dispersion term = 35.4326360650 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003562 0.000000 -0.011339 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69763445 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012727 0.000000000 0.000715772 2 8 0.001722855 0.000000000 -0.001934106 3 1 -0.001753228 -0.000000000 0.001269384 4 1 0.000043100 -0.000000000 -0.000051050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934106 RMS 0.000996289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073643 RMS 0.000855046 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 339 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10567 -0.03320 0.62415 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08545 0.00485 0.15538 A2 -0.02344 0.02400 -0.12083 0.00165 -0.02397 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57415 0.67820 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00868286D-06 EMin= 6.64052891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819039 RMS(Int)= 0.00004035 Iteration 2 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.52288 -0.00086 0.00000 0.00000 -0.00000 13.52288 R2 12.46916 0.00014 0.00000 0.01600 0.01601 12.48517 R3 1.82592 -0.00207 0.00000 -0.00412 -0.00412 1.82180 R4 1.82180 -0.00000 0.00000 -0.00001 -0.00001 1.82179 A1 1.81625 -0.00012 0.00000 0.00008 0.00008 1.81633 A2 2.12734 0.00020 0.00000 -0.00932 -0.00932 2.11802 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014791 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-4.501495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100410 0.000000 -2.993303 2 8 0 -0.219134 0.000000 4.161712 3 1 0 0.550697 -0.000000 3.581403 4 1 0 -0.969160 -0.000000 3.556026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.156000 0.000000 3 H 6.606868 0.964053 0.000000 4 H 6.606696 0.964052 1.520069 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0454385 0.6850903 0.6840107 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.4430483823 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 off. Nuclear repulsion after empirical dispersion term = 35.4424495462 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003352 0.000000 -0.000655 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69763896 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011977 -0.000000000 0.000715519 2 8 0.000013378 -0.000000000 -0.000716267 3 1 -0.000001653 0.000000000 0.000000595 4 1 0.000000253 0.000000000 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716267 RMS 0.000292309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553982 RMS 0.000237973 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 339 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6920D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10569 -0.03320 0.62433 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08547 0.00485 0.15538 A2 -0.02344 0.02400 -0.12087 0.00165 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57428 0.67905 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66010288D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.52288 -0.00055 -0.00000 0.00000 0.00000 13.52288 R2 12.48517 -0.00016 0.00000 -0.00003 -0.00003 12.48514 R3 1.82180 -0.00010 -0.00000 -0.00000 -0.00000 1.82179 R4 1.82179 -0.00000 -0.00000 0.00000 0.00000 1.82179 A1 1.81633 -0.00000 0.00000 0.00000 0.00000 1.81633 A2 2.11802 -0.00023 -0.00000 0.00002 0.00002 2.11804 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.064380D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.156 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.6069 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0678 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3538 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841422 RMS(Int)= 0.00407498 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00407494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407494 Iteration 1 RMS(Cart)= 0.00190241 RMS(Int)= 0.00092200 Iteration 2 RMS(Cart)= 0.00043044 RMS(Int)= 0.00099948 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103632 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104549 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104761 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104809 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098325 0.000000 -3.001943 2 8 0 -0.216866 0.000000 4.165076 3 1 0 0.549469 -0.000000 3.576577 4 1 0 -0.972285 -0.000000 3.566128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.168000 0.000000 3 H 6.610337 0.966230 0.000000 4 H 6.625961 0.964053 1.521790 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0928045 0.6827916 0.6817168 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.3884678739 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 off. Nuclear repulsion after empirical dispersion term = 35.3878693094 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003559 -0.000000 -0.011340 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69761826 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012656 -0.000000000 0.000712167 2 8 0.001722867 -0.000000000 -0.001930417 3 1 -0.001753224 0.000000000 0.001269332 4 1 0.000043013 0.000000000 -0.000051082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930417 RMS 0.000995472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073116 RMS 0.000854516 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 340 out of 501 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 R4 A1 R1 0.04702 R2 -0.00561 0.02451 R3 0.10569 -0.03320 0.62433 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00991 -0.00029 0.08547 0.00485 0.15538 A2 -0.02344 0.02400 -0.12087 0.00165 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57419 0.67834 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00774234D-06 EMin= 6.63859026D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819391 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.54556 -0.00086 0.00000 0.00000 -0.00000 13.54556 R2 12.49173 0.00015 0.00000 0.01601 0.01601 12.50774 R3 1.82591 -0.00207 0.00000 -0.00412 -0.00412 1.82179 R4 1.82180 -0.00000 0.00000 -0.00001 -0.00001 1.82179 A1 1.81633 -0.00012 0.00000 0.00008 0.00008 1.81641 A2 2.12753 0.00020 0.00000 -0.00933 -0.00932 2.11821 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014798 0.001800 NO RMS Displacement 0.008189 0.001200 NO Predicted change in Energy=-4.501035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100254 0.000000 -3.002318 2 8 0 -0.219179 0.000000 4.164695 3 1 0 0.550663 -0.000000 3.584408 4 1 0 -0.969237 -0.000000 3.559054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.168000 0.000000 3 H 6.618810 0.964049 0.000000 4 H 6.618666 0.964048 1.520111 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0214767 0.6827783 0.6817059 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.3982826736 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 off. Nuclear repulsion after empirical dispersion term = 35.3976841193 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003350 0.000000 -0.000655 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69762277 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011913 -0.000000000 0.000711912 2 8 0.000013292 -0.000000000 -0.000712654 3 1 -0.000001620 0.000000000 0.000000590 4 1 0.000000241 0.000000000 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712654 RMS 0.000290834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551193 RMS 0.000236774 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 340 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6939D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02451 R3 0.10572 -0.03320 0.62451 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00990 -0.00029 0.08548 0.00485 0.15538 A2 -0.02345 0.02400 -0.12091 0.00165 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57432 0.67920 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65803616D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.54556 -0.00055 -0.00000 0.00000 0.00000 13.54556 R2 12.50774 -0.00016 0.00000 -0.00003 -0.00003 12.50771 R3 1.82179 -0.00010 -0.00000 -0.00000 -0.00000 1.82179 R4 1.82179 -0.00000 -0.00000 0.00000 0.00000 1.82179 A1 1.81641 -0.00000 0.00000 0.00000 0.00000 1.81641 A2 2.11821 -0.00023 -0.00000 0.00002 0.00002 2.11823 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.064930D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.168 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.6188 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0725 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3643 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841480 RMS(Int)= 0.00407494 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00407490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407490 Iteration 1 RMS(Cart)= 0.00190250 RMS(Int)= 0.00092197 Iteration 2 RMS(Cart)= 0.00043045 RMS(Int)= 0.00099945 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103629 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104546 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104758 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104806 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098172 0.000000 -3.010959 2 8 0 -0.216910 0.000000 4.168060 3 1 0 0.549435 -0.000000 3.579580 4 1 0 -0.972361 -0.000000 3.569157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.180000 0.000000 3 H 6.622280 0.966226 0.000000 4 H 6.637931 0.964049 1.521832 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0690392 0.6804912 0.6794236 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.3438530769 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 off. Nuclear repulsion after empirical dispersion term = 35.3432547907 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003556 -0.000000 -0.011340 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69760216 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012584 -0.000000000 0.000708529 2 8 0.001722877 -0.000000000 -0.001926686 3 1 -0.001753224 0.000000000 0.001269269 4 1 0.000042930 0.000000000 -0.000051112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926686 RMS 0.000994648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072583 RMS 0.000853980 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 341 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02451 R3 0.10572 -0.03320 0.62451 R4 -0.02575 0.01394 0.04949 0.59867 A1 -0.00990 -0.00029 0.08548 0.00485 0.15538 A2 -0.02345 0.02400 -0.12091 0.00165 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57423 0.67849 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00671676D-06 EMin= 6.63653090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819761 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.56823 -0.00086 0.00000 0.00000 -0.00000 13.56823 R2 12.51430 0.00015 0.00000 0.01601 0.01602 12.53031 R3 1.82590 -0.00207 0.00000 -0.00412 -0.00412 1.82178 R4 1.82179 -0.00000 0.00000 -0.00001 -0.00001 1.82178 A1 1.81641 -0.00012 0.00000 0.00008 0.00008 1.81649 A2 2.12771 0.00020 0.00000 -0.00933 -0.00932 2.11838 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014805 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-4.500532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.100099 0.000000 -3.011334 2 8 0 -0.219226 -0.000000 4.167678 3 1 0 0.550630 0.000000 3.587415 4 1 0 -0.969312 0.000000 3.562079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.180000 0.000000 3 H 6.630756 0.964045 0.000000 4 H 6.630632 0.964044 1.520153 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9975544 0.6804780 0.6794127 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.3536691422 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 off. Nuclear repulsion after empirical dispersion term = 35.3530708660 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003349 -0.000000 -0.000655 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69760667 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011847 0.000000000 0.000708271 2 8 0.000013211 0.000000000 -0.000709009 3 1 -0.000001598 -0.000000000 0.000000587 4 1 0.000000233 -0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709009 RMS 0.000289347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548378 RMS 0.000235564 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 341 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6959D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10575 -0.03321 0.62471 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00990 -0.00029 0.08550 0.00485 0.15539 A2 -0.02346 0.02400 -0.12095 0.00165 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57436 0.67936 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65590626D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.56823 -0.00055 -0.00000 0.00000 0.00000 13.56823 R2 12.53031 -0.00016 0.00000 -0.00003 -0.00003 12.53029 R3 1.82178 -0.00010 -0.00000 -0.00000 -0.00000 1.82178 R4 1.82178 -0.00000 -0.00000 0.00000 0.00000 1.82178 A1 1.81649 -0.00000 0.00000 0.00000 0.00000 1.81649 A2 2.11838 -0.00023 -0.00000 0.00002 0.00002 2.11840 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.063980D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.18 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6308 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0771 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3745 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841537 RMS(Int)= 0.00407489 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00407485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407485 Iteration 1 RMS(Cart)= 0.00190259 RMS(Int)= 0.00092194 Iteration 2 RMS(Cart)= 0.00043046 RMS(Int)= 0.00099942 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103625 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104542 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104754 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104802 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098019 0.000000 -3.019974 2 8 0 -0.216955 -0.000000 4.171043 3 1 0 0.549403 -0.000000 3.582586 4 1 0 -0.972435 0.000000 3.572183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.192000 0.000000 3 H 6.634226 0.966222 0.000000 4 H 6.649897 0.964045 1.521874 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0452978 0.6782024 0.6771420 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.2993897501 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 off. Nuclear repulsion after empirical dispersion term = 35.2987917385 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003553 0.000000 -0.011340 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69758614 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012509 0.000000000 0.000704856 2 8 0.001722887 0.000000000 -0.001922910 3 1 -0.001753229 -0.000000000 0.001269195 4 1 0.000042851 -0.000000000 -0.000051141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922910 RMS 0.000993815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072044 RMS 0.000853441 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 342 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10575 -0.03321 0.62471 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00990 -0.00029 0.08550 0.00485 0.15539 A2 -0.02346 0.02400 -0.12095 0.00165 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57427 0.67865 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00561430D-06 EMin= 6.63440826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820137 RMS(Int)= 0.00004048 Iteration 2 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.59091 -0.00085 0.00000 0.00000 -0.00000 13.59091 R2 12.53687 0.00015 0.00000 0.01602 0.01602 12.55289 R3 1.82589 -0.00207 0.00000 -0.00412 -0.00412 1.82177 R4 1.82178 -0.00000 0.00000 -0.00001 -0.00001 1.82177 A1 1.81649 -0.00012 0.00000 0.00008 0.00008 1.81657 A2 2.12789 0.00020 0.00000 -0.00934 -0.00933 2.11856 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014812 0.001800 NO RMS Displacement 0.008196 0.001200 NO Predicted change in Energy=-4.499991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099944 0.000000 -3.020349 2 8 0 -0.219273 0.000000 4.170661 3 1 0 0.550597 -0.000000 3.590425 4 1 0 -0.969387 -0.000000 3.565101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.192000 0.000000 3 H 6.642705 0.964041 0.000000 4 H 6.642596 0.964040 1.520195 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9736687 0.6781893 0.6771311 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.3092070191 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 off. Nuclear repulsion after empirical dispersion term = 35.3086090174 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003348 0.000000 -0.000654 Rot= 1.000000 0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69759065 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011778 -0.000000000 0.000704595 2 8 0.000013136 -0.000000000 -0.000705330 3 1 -0.000001584 0.000000000 0.000000586 4 1 0.000000227 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705330 RMS 0.000287845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545536 RMS 0.000234343 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 342 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6979D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10578 -0.03321 0.62491 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00990 -0.00029 0.08552 0.00485 0.15539 A2 -0.02346 0.02400 -0.12100 0.00165 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14034 0.57440 0.67953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65376587D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.59091 -0.00055 -0.00000 0.00000 0.00000 13.59091 R2 12.55289 -0.00016 0.00000 -0.00003 -0.00003 12.55287 R3 1.82177 -0.00010 -0.00000 -0.00000 -0.00000 1.82177 R4 1.82177 -0.00000 -0.00000 0.00000 0.00000 1.82177 A1 1.81657 -0.00000 0.00000 0.00000 0.00000 1.81657 A2 2.11856 -0.00023 -0.00000 0.00002 0.00002 2.11858 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.061640D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.192 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6427 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0817 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3844 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841595 RMS(Int)= 0.00407485 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00407481 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407481 Iteration 1 RMS(Cart)= 0.00190268 RMS(Int)= 0.00092191 Iteration 2 RMS(Cart)= 0.00043047 RMS(Int)= 0.00099938 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103622 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104539 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104750 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104798 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097868 0.000000 -3.028989 2 8 0 -0.217002 0.000000 4.174026 3 1 0 0.549371 -0.000000 3.585595 4 1 0 -0.972509 0.000000 3.575206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.204000 0.000000 3 H 6.646175 0.966218 0.000000 4 H 6.661861 0.964041 1.521915 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0215778 0.6759252 0.6748717 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.2550771287 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 off. Nuclear repulsion after empirical dispersion term = 35.2544793881 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003551 -0.000000 -0.011341 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69757020 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012433 -0.000000000 0.000701146 2 8 0.001722894 -0.000000000 -0.001919088 3 1 -0.001753237 0.000000000 0.001269112 4 1 0.000042776 0.000000000 -0.000051170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919088 RMS 0.000992973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071498 RMS 0.000852897 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 343 out of 501 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 R4 A1 R1 0.04703 R2 -0.00561 0.02450 R3 0.10578 -0.03321 0.62491 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00990 -0.00029 0.08552 0.00485 0.15539 A2 -0.02346 0.02400 -0.12100 0.00165 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04834 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57432 0.67882 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00444543D-06 EMin= 6.63227494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820513 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.61359 -0.00085 0.00000 0.00000 -0.00000 13.61359 R2 12.55945 0.00015 0.00000 0.01602 0.01603 12.57548 R3 1.82589 -0.00207 0.00000 -0.00412 -0.00412 1.82177 R4 1.82177 -0.00000 0.00000 -0.00001 -0.00001 1.82176 A1 1.81657 -0.00012 0.00000 0.00008 0.00008 1.81665 A2 2.12806 0.00020 0.00000 -0.00934 -0.00933 2.11873 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014819 0.001800 NO RMS Displacement 0.008200 0.001200 NO Predicted change in Energy=-4.499417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099790 -0.000000 -3.029364 2 8 0 -0.219322 -0.000000 4.173644 3 1 0 0.550566 0.000000 3.593437 4 1 0 -0.969460 0.000000 3.568120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.204000 0.000000 3 H 6.654657 0.964037 0.000000 4 H 6.654557 0.964036 1.520237 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9498185 0.6759121 0.6748609 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.2648955429 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 off. Nuclear repulsion after empirical dispersion term = 35.2642978120 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003346 -0.000000 -0.000654 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69757471 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011708 0.000000000 0.000700881 2 8 0.000013064 0.000000000 -0.000701617 3 1 -0.000001579 -0.000000000 0.000000586 4 1 0.000000223 -0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701617 RMS 0.000286329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542665 RMS 0.000233108 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 343 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7000D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00561 0.02450 R3 0.10581 -0.03321 0.62511 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00989 -0.00029 0.08554 0.00485 0.15539 A2 -0.02347 0.02400 -0.12104 0.00165 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14034 0.57445 0.67970 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65165990D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.61359 -0.00054 -0.00000 0.00000 0.00000 13.61359 R2 12.57548 -0.00016 0.00000 -0.00003 -0.00003 12.57545 R3 1.82177 -0.00010 -0.00000 -0.00000 -0.00000 1.82177 R4 1.82176 -0.00000 -0.00000 0.00000 0.00000 1.82176 A1 1.81665 -0.00000 0.00000 0.00000 0.00000 1.81665 A2 2.11873 -0.00023 -0.00000 0.00002 0.00002 2.11875 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.058091D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.204 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6547 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0864 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3941 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841653 RMS(Int)= 0.00407480 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00407476 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407476 Iteration 1 RMS(Cart)= 0.00190277 RMS(Int)= 0.00092188 Iteration 2 RMS(Cart)= 0.00043048 RMS(Int)= 0.00099934 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103618 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104534 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104746 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104794 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097717 0.000000 -3.038004 2 8 0 -0.217049 -0.000000 4.177009 3 1 0 0.549340 -0.000000 3.588607 4 1 0 -0.972581 0.000000 3.578227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.216000 0.000000 3 H 6.658127 0.966214 0.000000 4 H 6.673823 0.964038 1.521957 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9978789 0.6736594 0.6726129 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.2109144549 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 off. Nuclear repulsion after empirical dispersion term = 35.2103169817 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003548 0.000000 -0.011341 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69755435 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012356 0.000000000 0.000697399 2 8 0.001722899 0.000000000 -0.001915218 3 1 -0.001753247 -0.000000000 0.001269018 4 1 0.000042704 -0.000000000 -0.000051199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915218 RMS 0.000992123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070944 RMS 0.000852347 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 344 out of 501 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 R4 A1 R1 0.04704 R2 -0.00561 0.02450 R3 0.10581 -0.03321 0.62511 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00989 -0.00029 0.08554 0.00485 0.15539 A2 -0.02347 0.02400 -0.12104 0.00165 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04835 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57436 0.67898 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00322172D-06 EMin= 6.63017576D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820881 RMS(Int)= 0.00004056 Iteration 2 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.63626 -0.00085 0.00000 0.00000 -0.00000 13.63626 R2 12.58204 0.00015 0.00000 0.01603 0.01603 12.59807 R3 1.82588 -0.00207 0.00000 -0.00412 -0.00412 1.82176 R4 1.82177 -0.00000 0.00000 -0.00001 -0.00001 1.82176 A1 1.81665 -0.00012 0.00000 0.00008 0.00008 1.81673 A2 2.12823 0.00021 0.00000 -0.00934 -0.00934 2.11889 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014827 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-4.498817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099637 0.000000 -3.038379 2 8 0 -0.219373 0.000000 4.176627 3 1 0 0.550535 -0.000000 3.596453 4 1 0 -0.969533 -0.000000 3.571137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.216000 0.000000 3 H 6.666612 0.964034 0.000000 4 H 6.666515 0.964032 1.520279 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9260041 0.6736464 0.6726022 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.2207339590 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 off. Nuclear repulsion after empirical dispersion term = 35.2201364955 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003345 0.000000 -0.000654 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69755886 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011636 -0.000000000 0.000697131 2 8 0.000012995 -0.000000000 -0.000697869 3 1 -0.000001580 0.000000000 0.000000588 4 1 0.000000221 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697869 RMS 0.000284798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539765 RMS 0.000231862 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 344 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7020D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10583 -0.03321 0.62531 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00989 -0.00030 0.08556 0.00485 0.15539 A2 -0.02347 0.02400 -0.12108 0.00164 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04836 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14034 0.57449 0.67986 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64962339D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.63626 -0.00054 -0.00000 0.00000 0.00000 13.63626 R2 12.59807 -0.00016 0.00000 -0.00003 -0.00003 12.59805 R3 1.82176 -0.00010 -0.00000 -0.00000 -0.00000 1.82176 R4 1.82176 -0.00000 -0.00000 0.00000 0.00000 1.82176 A1 1.81673 -0.00000 0.00000 0.00000 0.00000 1.81673 A2 2.11889 -0.00023 -0.00000 0.00002 0.00002 2.11891 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.053622D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.216 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6666 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.091 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4036 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841711 RMS(Int)= 0.00407475 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00407471 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407471 Iteration 1 RMS(Cart)= 0.00190285 RMS(Int)= 0.00092184 Iteration 2 RMS(Cart)= 0.00043049 RMS(Int)= 0.00099930 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103613 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104530 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104742 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104790 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097567 0.000000 -3.047020 2 8 0 -0.217098 0.000000 4.179992 3 1 0 0.549310 -0.000000 3.591621 4 1 0 -0.972653 -0.000000 3.581245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.228000 0.000000 3 H 6.670082 0.966210 0.000000 4 H 6.685781 0.964034 1.521999 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9742025 0.6714050 0.6703654 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.1669009771 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 off. Nuclear repulsion after empirical dispersion term = 35.1663037679 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003545 -0.000000 -0.011341 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69753858 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012277 -0.000000000 0.000693617 2 8 0.001722900 -0.000000000 -0.001911301 3 1 -0.001753258 0.000000000 0.001268914 4 1 0.000042634 0.000000000 -0.000051230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911301 RMS 0.000991262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070381 RMS 0.000851793 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 345 out of 501 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 R4 A1 R1 0.04704 R2 -0.00561 0.02449 R3 0.10583 -0.03321 0.62531 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00989 -0.00030 0.08556 0.00485 0.15539 A2 -0.02347 0.02400 -0.12108 0.00164 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04836 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57441 0.67915 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00195387D-06 EMin= 6.62814576D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821238 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65894 -0.00084 0.00000 0.00000 -0.00000 13.65894 R2 12.60463 0.00015 0.00000 0.01603 0.01604 12.62067 R3 1.82587 -0.00207 0.00000 -0.00412 -0.00412 1.82175 R4 1.82176 -0.00000 0.00000 -0.00001 -0.00001 1.82175 A1 1.81673 -0.00012 0.00000 0.00008 0.00008 1.81681 A2 2.12839 0.00021 0.00000 -0.00935 -0.00934 2.11905 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014833 0.001800 NO RMS Displacement 0.008207 0.001200 NO Predicted change in Energy=-4.498194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099485 -0.000000 -3.047394 2 8 0 -0.219424 -0.000000 4.179610 3 1 0 0.550505 0.000000 3.599470 4 1 0 -0.969604 0.000000 3.574152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.228000 0.000000 3 H 6.678570 0.964030 0.000000 4 H 6.678471 0.964029 1.520320 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9022275 0.6713920 0.6703547 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.1767215188 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 off. Nuclear repulsion after empirical dispersion term = 35.1761243191 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003344 -0.000000 -0.000653 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69754309 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011561 0.000000000 0.000693345 2 8 0.000012928 0.000000000 -0.000694085 3 1 -0.000001585 -0.000000000 0.000000591 4 1 0.000000219 -0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694085 RMS 0.000283253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536837 RMS 0.000230603 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 345 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7039D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02449 R3 0.10586 -0.03321 0.62551 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00989 -0.00030 0.08558 0.00485 0.15539 A2 -0.02348 0.02400 -0.12112 0.00164 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57453 0.68002 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64768031D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65894 -0.00054 -0.00000 0.00000 0.00000 13.65894 R2 12.62067 -0.00016 0.00000 -0.00003 -0.00003 12.62064 R3 1.82175 -0.00010 -0.00000 -0.00000 -0.00000 1.82175 R4 1.82175 -0.00000 -0.00000 0.00000 0.00000 1.82175 A1 1.81681 -0.00000 0.00000 0.00000 0.00000 1.81681 A2 2.11905 -0.00022 -0.00000 0.00002 0.00002 2.11907 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.048300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.228 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6786 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0956 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4128 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841770 RMS(Int)= 0.00407469 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00407465 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407465 Iteration 1 RMS(Cart)= 0.00190293 RMS(Int)= 0.00092180 Iteration 2 RMS(Cart)= 0.00043050 RMS(Int)= 0.00099926 Iteration 3 RMS(Cart)= 0.00009743 RMS(Int)= 0.00103609 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104525 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104737 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104785 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097417 0.000000 -3.056035 2 8 0 -0.217147 -0.000000 4.182975 3 1 0 0.549281 0.000000 3.594637 4 1 0 -0.972724 0.000000 3.584261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.240000 0.000000 3 H 6.682040 0.966206 0.000000 4 H 6.697738 0.964030 1.522040 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9505517 0.6691618 0.6681292 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.1230359493 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 off. Nuclear repulsion after empirical dispersion term = 35.1224390007 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003543 0.000000 -0.011342 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69752290 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012197 0.000000000 0.000689799 2 8 0.001722898 0.000000000 -0.001907338 3 1 -0.001753267 -0.000000000 0.001268801 4 1 0.000042566 -0.000000000 -0.000051262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907338 RMS 0.000990392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069807 RMS 0.000851232 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 346 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02449 R3 0.10586 -0.03321 0.62551 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00989 -0.00030 0.08558 0.00485 0.15539 A2 -0.02348 0.02400 -0.12112 0.00164 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57445 0.67931 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.00065178D-06 EMin= 6.62620894D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821583 RMS(Int)= 0.00004065 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.68162 -0.00084 0.00000 0.00000 -0.00000 13.68162 R2 12.62723 0.00015 0.00000 0.01604 0.01604 12.64327 R3 1.82586 -0.00207 0.00000 -0.00412 -0.00412 1.82174 R4 1.82175 -0.00000 0.00000 -0.00001 -0.00001 1.82174 A1 1.81681 -0.00012 0.00000 0.00008 0.00008 1.81689 A2 2.12856 0.00021 0.00000 -0.00935 -0.00934 2.11921 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014840 0.001800 NO RMS Displacement 0.008211 0.001200 NO Predicted change in Energy=-4.497554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099333 0.000000 -3.056409 2 8 0 -0.219476 0.000000 4.182593 3 1 0 0.550476 -0.000000 3.602490 4 1 0 -0.969675 -0.000000 3.577164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.240000 0.000000 3 H 6.690530 0.964026 0.000000 4 H 6.690425 0.964025 1.520362 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8784914 0.6691489 0.6681185 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.1328574787 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 off. Nuclear repulsion after empirical dispersion term = 35.1322605395 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003342 0.000000 -0.000653 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69752741 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011485 -0.000000000 0.000689523 2 8 0.000012860 -0.000000000 -0.000690266 3 1 -0.000001592 0.000000000 0.000000593 4 1 0.000000217 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690266 RMS 0.000281693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533882 RMS 0.000229333 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 346 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7057D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10589 -0.03321 0.62570 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00989 -0.00030 0.08560 0.00485 0.15539 A2 -0.02348 0.02400 -0.12116 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57457 0.68018 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64584592D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.68162 -0.00053 -0.00000 0.00000 0.00000 13.68162 R2 12.64327 -0.00015 0.00000 -0.00003 -0.00003 12.64324 R3 1.82174 -0.00010 -0.00000 -0.00000 -0.00000 1.82174 R4 1.82174 -0.00000 -0.00000 0.00000 0.00000 1.82174 A1 1.81689 -0.00000 0.00000 0.00000 0.00000 1.81689 A2 2.11921 -0.00022 -0.00000 0.00002 0.00002 2.11923 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.042547D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.24 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6905 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1002 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4218 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841828 RMS(Int)= 0.00407463 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00407459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407459 Iteration 1 RMS(Cart)= 0.00190301 RMS(Int)= 0.00092176 Iteration 2 RMS(Cart)= 0.00043050 RMS(Int)= 0.00099922 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103604 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104521 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104732 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104780 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097268 0.000000 -3.065050 2 8 0 -0.217198 0.000000 4.185958 3 1 0 0.549253 -0.000000 3.597656 4 1 0 -0.972794 -0.000000 3.587275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.252000 0.000000 3 H 6.694000 0.966202 0.000000 4 H 6.709693 0.964026 1.522082 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9269300 0.6669299 0.6659041 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.0793186280 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 off. Nuclear repulsion after empirical dispersion term = 35.0787219366 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003540 -0.000000 -0.011342 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69750731 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012116 -0.000000000 0.000685948 2 8 0.001722890 -0.000000000 -0.001903330 3 1 -0.001753274 0.000000000 0.001268678 4 1 0.000042500 0.000000000 -0.000051297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903330 RMS 0.000989513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069222 RMS 0.000850666 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 347 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10589 -0.03321 0.62570 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00989 -0.00030 0.08560 0.00485 0.15539 A2 -0.02348 0.02400 -0.12116 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57449 0.67946 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99932348D-06 EMin= 6.62438060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821915 RMS(Int)= 0.00004068 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.70429 -0.00084 0.00000 0.00000 -0.00000 13.70429 R2 12.64983 0.00015 0.00000 0.01604 0.01605 12.66588 R3 1.82586 -0.00207 0.00000 -0.00412 -0.00412 1.82174 R4 1.82175 -0.00000 0.00000 -0.00001 -0.00001 1.82174 A1 1.81690 -0.00012 0.00000 0.00008 0.00008 1.81697 A2 2.12871 0.00021 0.00000 -0.00936 -0.00935 2.11936 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014847 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-4.496902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099181 0.000000 -3.065425 2 8 0 -0.219529 0.000000 4.185577 3 1 0 0.550448 -0.000000 3.605512 4 1 0 -0.969745 -0.000000 3.580174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.252000 0.000000 3 H 6.702493 0.964022 0.000000 4 H 6.702377 0.964021 1.520403 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8547987 0.6669171 0.6658935 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.0891410953 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 off. Nuclear repulsion after empirical dispersion term = 35.0885444132 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003341 0.000000 -0.000653 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69751181 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011408 -0.000000000 0.000685668 2 8 0.000012792 -0.000000000 -0.000686413 3 1 -0.000001600 0.000000000 0.000000595 4 1 0.000000215 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686413 RMS 0.000280119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530900 RMS 0.000228051 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 347 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7075D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10591 -0.03321 0.62588 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00988 -0.00030 0.08562 0.00485 0.15540 A2 -0.02349 0.02400 -0.12119 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57461 0.68033 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64413694D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.70429 -0.00053 -0.00000 0.00000 0.00000 13.70429 R2 12.66588 -0.00015 0.00000 -0.00003 -0.00003 12.66585 R3 1.82174 -0.00010 -0.00000 -0.00000 -0.00000 1.82174 R4 1.82174 -0.00000 -0.00000 0.00000 0.00000 1.82174 A1 1.81697 -0.00000 0.00000 0.00000 0.00000 1.81697 A2 2.11936 -0.00022 -0.00000 0.00002 0.00002 2.11938 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.036326D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.252 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7025 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1048 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4306 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841886 RMS(Int)= 0.00407457 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00407453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407453 Iteration 1 RMS(Cart)= 0.00190309 RMS(Int)= 0.00092172 Iteration 2 RMS(Cart)= 0.00043051 RMS(Int)= 0.00099917 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103599 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104515 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104727 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104775 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097120 0.000000 -3.074066 2 8 0 -0.217249 0.000000 4.188941 3 1 0 0.549225 -0.000000 3.600676 4 1 0 -0.972863 -0.000000 3.590286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.264000 0.000000 3 H 6.705963 0.966198 0.000000 4 H 6.721645 0.964022 1.522123 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9033393 0.6647091 0.6636901 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.0357482621 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 off. Nuclear repulsion after empirical dispersion term = 35.0351518247 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003538 0.000000 -0.011342 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69749180 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000012035 -0.000000000 0.000682066 2 8 0.001722877 -0.000000000 -0.001899279 3 1 -0.001753277 0.000000000 0.001268546 4 1 0.000042435 0.000000000 -0.000051334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899279 RMS 0.000988625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068626 RMS 0.000850095 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 348 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10591 -0.03321 0.62588 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00988 -0.00030 0.08562 0.00485 0.15540 A2 -0.02349 0.02400 -0.12119 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57453 0.67961 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99797896D-06 EMin= 6.62267740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822234 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.72697 -0.00084 0.00000 0.00000 -0.00000 13.72697 R2 12.67243 0.00015 0.00000 0.01605 0.01605 12.68849 R3 1.82585 -0.00207 0.00000 -0.00412 -0.00412 1.82173 R4 1.82174 -0.00000 0.00000 -0.00001 -0.00001 1.82173 A1 1.81698 -0.00012 0.00000 0.00008 0.00008 1.81705 A2 2.12887 0.00021 0.00000 -0.00936 -0.00935 2.11951 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014853 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-4.496242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.099030 0.000000 -3.074440 2 8 0 -0.219583 0.000000 4.188560 3 1 0 0.550420 -0.000000 3.608536 4 1 0 -0.969814 -0.000000 3.583182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.264000 0.000000 3 H 6.714458 0.964018 0.000000 4 H 6.714327 0.964017 1.520445 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8311509 0.6646964 0.6636795 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.0455716157 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 off. Nuclear repulsion after empirical dispersion term = 35.0449751874 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003340 0.000000 -0.000653 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69749630 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011329 -0.000000000 0.000681783 2 8 0.000012723 -0.000000000 -0.000682528 3 1 -0.000001609 0.000000000 0.000000595 4 1 0.000000214 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682528 RMS 0.000278533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527894 RMS 0.000226759 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 348 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7092D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10594 -0.03321 0.62606 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00988 -0.00030 0.08565 0.00485 0.15540 A2 -0.02349 0.02400 -0.12122 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57465 0.68047 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64261359D-03 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.72697 -0.00053 -0.00000 0.00000 0.00000 13.72697 R2 12.68849 -0.00015 0.00000 -0.00003 -0.00003 12.68846 R3 1.82173 -0.00010 -0.00000 -0.00000 -0.00000 1.82173 R4 1.82173 -0.00000 -0.00000 0.00000 0.00000 1.82173 A1 1.81705 -0.00000 0.00000 0.00000 0.00000 1.81706 A2 2.11951 -0.00022 -0.00000 0.00002 0.00002 2.11953 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.028489D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.264 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7145 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1094 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4393 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841944 RMS(Int)= 0.00407451 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00407447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407447 Iteration 1 RMS(Cart)= 0.00190316 RMS(Int)= 0.00092168 Iteration 2 RMS(Cart)= 0.00043051 RMS(Int)= 0.00099912 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103594 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104510 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104722 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104770 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096972 0.000000 -3.083081 2 8 0 -0.217302 0.000000 4.191924 3 1 0 0.549198 -0.000000 3.603699 4 1 0 -0.972931 -0.000000 3.593296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.276000 0.000000 3 H 6.717928 0.966194 0.000000 4 H 6.733596 0.964018 1.522165 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8797747 0.6624994 0.6614871 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.9923240557 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 off. Nuclear repulsion after empirical dispersion term = 34.9917278688 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003536 0.000000 -0.011342 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69747638 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011953 -0.000000000 0.000678156 2 8 0.001722865 -0.000000000 -0.001895193 3 1 -0.001753286 0.000000000 0.001268411 4 1 0.000042374 0.000000000 -0.000051374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895193 RMS 0.000987732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068027 RMS 0.000849522 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 349 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10594 -0.03321 0.62606 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00988 -0.00030 0.08565 0.00485 0.15540 A2 -0.02349 0.02400 -0.12122 0.00164 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04838 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57457 0.67975 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99664352D-06 EMin= 6.62115897D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822527 RMS(Int)= 0.00004076 Iteration 2 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.74965 -0.00083 0.00000 0.00000 -0.00000 13.74965 R2 12.69504 0.00015 0.00000 0.01605 0.01606 12.71110 R3 1.82584 -0.00207 0.00000 -0.00412 -0.00412 1.82172 R4 1.82173 -0.00000 0.00000 -0.00001 -0.00001 1.82172 A1 1.81706 -0.00012 0.00000 0.00008 0.00008 1.81713 A2 2.12902 0.00021 0.00000 -0.00936 -0.00936 2.11966 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014859 0.001800 NO RMS Displacement 0.008220 0.001200 NO Predicted change in Energy=-4.495587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098880 0.000000 -3.083455 2 8 0 -0.219637 0.000000 4.191543 3 1 0 0.550392 -0.000000 3.611561 4 1 0 -0.969882 -0.000000 3.586189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.276000 0.000000 3 H 6.726425 0.964014 0.000000 4 H 6.726276 0.964013 1.520486 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8075418 0.6624867 0.6614766 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 35.0021482385 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 off. Nuclear repulsion after empirical dispersion term = 35.0015520607 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003338 0.000000 -0.000652 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69748089 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011249 -0.000000000 0.000677874 2 8 0.000012661 -0.000000000 -0.000678618 3 1 -0.000001631 0.000000000 0.000000592 4 1 0.000000218 0.000000000 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678618 RMS 0.000276936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524867 RMS 0.000225457 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 349 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7107D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10596 -0.03321 0.62621 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00988 -0.00030 0.08566 0.00485 0.15540 A2 -0.02350 0.02400 -0.12125 0.00164 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14034 0.57469 0.68059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64144100D-03 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.74965 -0.00052 -0.00000 0.00000 0.00000 13.74965 R2 12.71110 -0.00015 0.00000 -0.00003 -0.00003 12.71107 R3 1.82172 -0.00010 -0.00000 -0.00000 -0.00000 1.82172 R4 1.82172 -0.00000 -0.00000 0.00000 0.00000 1.82172 A1 1.81713 -0.00000 0.00000 0.00000 0.00000 1.81714 A2 2.11966 -0.00022 -0.00000 0.00002 0.00002 2.11968 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.016531D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.276 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7264 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.114 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4477 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842002 RMS(Int)= 0.00407444 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00407440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407440 Iteration 1 RMS(Cart)= 0.00190323 RMS(Int)= 0.00092164 Iteration 2 RMS(Cart)= 0.00043051 RMS(Int)= 0.00099908 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103589 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00104505 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104716 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104764 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096824 0.000000 -3.092096 2 8 0 -0.217354 0.000000 4.194907 3 1 0 0.549171 -0.000000 3.606722 4 1 0 -0.972999 -0.000000 3.596305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.288000 0.000000 3 H 6.729894 0.966190 0.000000 4 H 6.745546 0.964015 1.522206 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8562212 0.6603007 0.6592950 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.9490451340 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 off. Nuclear repulsion after empirical dispersion term = 34.9484491945 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003533 -0.000000 -0.011343 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69746105 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011871 -0.000000000 0.000674224 2 8 0.001722868 -0.000000000 -0.001891086 3 1 -0.001753322 0.000000000 0.001268280 4 1 0.000042325 0.000000000 -0.000051418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891086 RMS 0.000986843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067448 RMS 0.000848957 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 350 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10596 -0.03321 0.62621 R4 -0.02574 0.01394 0.04953 0.59867 A1 -0.00988 -0.00030 0.08566 0.00485 0.15540 A2 -0.02350 0.02400 -0.12125 0.00164 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57460 0.67988 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99533354D-06 EMin= 6.61998891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822745 RMS(Int)= 0.00004078 Iteration 2 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.77232 -0.00083 0.00000 0.00000 -0.00000 13.77232 R2 12.71766 0.00015 0.00000 0.01606 0.01606 12.73372 R3 1.82583 -0.00207 0.00000 -0.00412 -0.00412 1.82172 R4 1.82172 -0.00000 0.00000 -0.00001 -0.00001 1.82171 A1 1.81714 -0.00012 0.00000 0.00008 0.00008 1.81721 A2 2.12917 0.00021 0.00000 -0.00936 -0.00936 2.11981 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014863 0.001800 NO RMS Displacement 0.008222 0.001200 NO Predicted change in Energy=-4.494946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098729 0.000000 -3.092470 2 8 0 -0.219692 0.000000 4.194526 3 1 0 0.550365 -0.000000 3.614587 4 1 0 -0.969951 -0.000000 3.589195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.288000 0.000000 3 H 6.738393 0.964010 0.000000 4 H 6.738225 0.964009 1.520528 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7839497 0.6602881 0.6592846 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.9588700570 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 off. Nuclear repulsion after empirical dispersion term = 34.9582741264 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003336 -0.000000 -0.000652 Rot= 1.000000 -0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69746556 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011168 -0.000000000 0.000673946 2 8 0.000012625 -0.000000000 -0.000674699 3 1 -0.000001693 0.000000000 0.000000598 4 1 0.000000236 0.000000000 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674699 RMS 0.000275335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521824 RMS 0.000224150 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 350 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7117D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10598 -0.03321 0.62633 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12126 0.00164 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14034 0.57472 0.68069 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64079497D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.77232 -0.00052 -0.00000 0.00000 0.00000 13.77232 R2 12.73372 -0.00015 0.00000 -0.00003 -0.00003 12.73369 R3 1.82172 -0.00010 -0.00000 -0.00000 -0.00000 1.82171 R4 1.82171 -0.00000 -0.00000 0.00000 0.00000 1.82171 A1 1.81721 -0.00000 0.00000 0.00000 0.00000 1.81722 A2 2.11981 -0.00022 -0.00000 0.00002 0.00002 2.11983 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-9.991144D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.288 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7384 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1186 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4561 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842060 RMS(Int)= 0.00407438 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00407434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407434 Iteration 1 RMS(Cart)= 0.00190330 RMS(Int)= 0.00092159 Iteration 2 RMS(Cart)= 0.00043051 RMS(Int)= 0.00099903 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103583 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104499 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104711 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104759 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096676 0.000000 -3.101111 2 8 0 -0.217407 0.000000 4.197890 3 1 0 0.549144 -0.000000 3.609745 4 1 0 -0.973068 -0.000000 3.599314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.300000 0.000000 3 H 6.741860 0.966186 0.000000 4 H 6.757496 0.964011 1.522247 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8326840 0.6581130 0.6571138 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.9059106937 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 off. Nuclear repulsion after empirical dispersion term = 34.9053149984 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003532 0.000000 -0.011343 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69744581 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011789 -0.000000000 0.000670277 2 8 0.001722895 -0.000000000 -0.001886970 3 1 -0.001753396 0.000000000 0.001268160 4 1 0.000042291 0.000000000 -0.000051467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886970 RMS 0.000985964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066902 RMS 0.000848405 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 351 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10598 -0.03321 0.62633 R4 -0.02574 0.01394 0.04952 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12126 0.00164 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57463 0.67997 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99408833D-06 EMin= 6.61934217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822839 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.79500 -0.00083 0.00000 0.00000 -0.00000 13.79500 R2 12.74027 0.00015 0.00000 0.01606 0.01606 12.75633 R3 1.82583 -0.00207 0.00000 -0.00412 -0.00412 1.82171 R4 1.82172 -0.00000 0.00000 -0.00001 -0.00001 1.82171 A1 1.81722 -0.00012 0.00000 0.00008 0.00008 1.81729 A2 2.12931 0.00021 0.00000 -0.00937 -0.00936 2.11996 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014866 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-4.494340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098579 0.000000 -3.101485 2 8 0 -0.219746 0.000000 4.197509 3 1 0 0.550337 -0.000000 3.617612 4 1 0 -0.970019 -0.000000 3.592202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.300000 0.000000 3 H 6.750360 0.964007 0.000000 4 H 6.750175 0.964006 1.520569 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7603835 0.6581004 0.6571034 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.9157363096 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 off. Nuclear repulsion after empirical dispersion term = 34.9151406231 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003334 -0.000000 -0.000652 Rot= 1.000000 -0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69745032 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011087 -0.000000000 0.000670003 2 8 0.000012620 -0.000000000 -0.000670784 3 1 -0.000001800 0.000000000 0.000000620 4 1 0.000000266 0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670784 RMS 0.000273731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518772 RMS 0.000222838 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 351 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7119D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10599 -0.03321 0.62640 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12127 0.00164 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57474 0.68073 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64079713D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.79500 -0.00052 -0.00000 0.00000 0.00000 13.79500 R2 12.75633 -0.00015 0.00000 -0.00004 -0.00003 12.75630 R3 1.82171 -0.00009 -0.00000 -0.00000 -0.00000 1.82171 R4 1.82171 -0.00000 -0.00000 0.00000 0.00000 1.82171 A1 1.81729 -0.00000 0.00000 0.00000 0.00000 1.81729 A2 2.11996 -0.00022 -0.00000 0.00003 0.00002 2.11998 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.765625D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.3 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7504 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1231 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4645 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842117 RMS(Int)= 0.00407432 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00407428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407428 Iteration 1 RMS(Cart)= 0.00190338 RMS(Int)= 0.00092155 Iteration 2 RMS(Cart)= 0.00043052 RMS(Int)= 0.00099898 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103578 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104494 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104705 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104754 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096528 0.000000 -3.110126 2 8 0 -0.217459 0.000000 4.200873 3 1 0 0.549117 -0.000000 3.612767 4 1 0 -0.973136 -0.000000 3.602324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.312000 0.000000 3 H 6.753825 0.966182 0.000000 4 H 6.769448 0.964007 1.522289 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8091875 0.6559360 0.6549434 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.8629200229 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 off. Nuclear repulsion after empirical dispersion term = 34.8623245687 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003530 -0.000000 -0.011343 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69743066 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011708 -0.000000000 0.000666322 2 8 0.001722945 -0.000000000 -0.001882853 3 1 -0.001753506 0.000000000 0.001268056 4 1 0.000042270 0.000000000 -0.000051525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882853 RMS 0.000985097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066387 RMS 0.000847867 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 352 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10599 -0.03321 0.62640 R4 -0.02574 0.01394 0.04951 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12127 0.00164 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04839 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57466 0.68001 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99309739D-06 EMin= 6.61934025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822811 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.81768 -0.00082 0.00000 0.00000 -0.00000 13.81768 R2 12.76288 0.00016 0.00000 0.01605 0.01606 12.77894 R3 1.82582 -0.00207 0.00000 -0.00412 -0.00412 1.82170 R4 1.82171 -0.00000 0.00000 -0.00001 -0.00001 1.82170 A1 1.81730 -0.00012 0.00000 0.00008 0.00008 1.81737 A2 2.12946 0.00021 0.00000 -0.00936 -0.00936 2.12011 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014866 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-4.493861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098428 -0.000000 -3.110500 2 8 0 -0.219799 -0.000000 4.200492 3 1 0 0.550309 0.000000 3.620634 4 1 0 -0.970089 0.000000 3.595212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.312000 0.000000 3 H 6.762324 0.964003 0.000000 4 H 6.762127 0.964002 1.520610 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7368955 0.6559235 0.6549331 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.8727464711 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 off. Nuclear repulsion after empirical dispersion term = 34.8721510255 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003331 -0.000000 -0.000651 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69743517 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011006 0.000000000 0.000666050 2 8 0.000012626 0.000000000 -0.000666866 3 1 -0.000001918 -0.000000000 0.000000648 4 1 0.000000298 -0.000000000 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666866 RMS 0.000272124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515711 RMS 0.000221522 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 352 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7113D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10598 -0.03321 0.62640 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12126 0.00165 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57476 0.68071 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64152430D-03 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.81768 -0.00052 -0.00000 0.00000 0.00000 13.81768 R2 12.77894 -0.00015 0.00000 -0.00004 -0.00004 12.77890 R3 1.82170 -0.00009 -0.00000 -0.00000 -0.00000 1.82170 R4 1.82170 -0.00000 -0.00000 0.00000 0.00000 1.82170 A1 1.81737 -0.00000 0.00000 0.00000 0.00000 1.81737 A2 2.12011 -0.00022 -0.00000 0.00003 0.00003 2.12013 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.500617D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.312 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7623 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1277 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4731 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842174 RMS(Int)= 0.00407426 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00407422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407422 Iteration 1 RMS(Cart)= 0.00190345 RMS(Int)= 0.00092151 Iteration 2 RMS(Cart)= 0.00043052 RMS(Int)= 0.00099893 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103573 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104489 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104701 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104749 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096380 -0.000000 -3.119142 2 8 0 -0.217510 -0.000000 4.203857 3 1 0 0.549088 0.000000 3.615787 4 1 0 -0.973205 0.000000 3.605336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.324000 0.000000 3 H 6.765788 0.966178 0.000000 4 H 6.781403 0.964003 1.522330 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7857624 0.6537699 0.6527838 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.8200724506 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 off. Nuclear repulsion after empirical dispersion term = 34.8194772343 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003528 0.000000 -0.011343 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69741560 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011629 0.000000000 0.000662365 2 8 0.001723008 0.000000000 -0.001878739 3 1 -0.001753641 -0.000000000 0.001267969 4 1 0.000042261 -0.000000000 -0.000051595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878739 RMS 0.000984240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065897 RMS 0.000847341 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 353 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10598 -0.03321 0.62640 R4 -0.02575 0.01394 0.04950 0.59867 A1 -0.00987 -0.00030 0.08568 0.00485 0.15540 A2 -0.02350 0.02400 -0.12126 0.00165 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57467 0.67999 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99247527D-06 EMin= 6.62006012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822674 RMS(Int)= 0.00004079 Iteration 2 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.84035 -0.00082 0.00000 0.00000 -0.00000 13.84035 R2 12.78549 0.00016 0.00000 0.01605 0.01606 12.80154 R3 1.82581 -0.00207 0.00000 -0.00412 -0.00412 1.82169 R4 1.82170 -0.00000 0.00000 -0.00001 -0.00001 1.82169 A1 1.81738 -0.00012 0.00000 0.00007 0.00007 1.81745 A2 2.12961 0.00022 0.00000 -0.00936 -0.00935 2.12026 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014864 0.001800 NO RMS Displacement 0.008221 0.001200 NO Predicted change in Energy=-4.493569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098275 -0.000000 -3.119515 2 8 0 -0.219851 -0.000000 4.203476 3 1 0 0.550279 0.000000 3.623653 4 1 0 -0.970160 0.000000 3.598225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.324000 0.000000 3 H 6.774285 0.963999 0.000000 4 H 6.774084 0.963998 1.520651 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7135169 0.6537574 0.6527735 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.8298999392 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 off. Nuclear repulsion after empirical dispersion term = 34.8293047315 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003327 -0.000000 -0.000651 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69742010 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010926 0.000000000 0.000662091 2 8 0.000012628 0.000000000 -0.000662941 3 1 -0.000002029 -0.000000000 0.000000674 4 1 0.000000326 -0.000000000 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662941 RMS 0.000270515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512646 RMS 0.000220205 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 353 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7100D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10597 -0.03321 0.62635 R4 -0.02575 0.01395 0.04947 0.59867 A1 -0.00988 -0.00030 0.08567 0.00485 0.15540 A2 -0.02349 0.02399 -0.12123 0.00165 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57476 0.68064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64294277D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.84035 -0.00051 -0.00000 0.00000 0.00000 13.84035 R2 12.80154 -0.00015 0.00000 -0.00004 -0.00004 12.80150 R3 1.82169 -0.00009 -0.00000 -0.00000 -0.00000 1.82169 R4 1.82169 -0.00000 -0.00000 0.00000 0.00000 1.82169 A1 1.81745 -0.00000 0.00000 0.00000 0.00000 1.81745 A2 2.12026 -0.00021 -0.00000 0.00003 0.00003 2.12029 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-9.228921D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.324 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7743 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1322 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.482 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842230 RMS(Int)= 0.00407420 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00407416 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407416 Iteration 1 RMS(Cart)= 0.00190353 RMS(Int)= 0.00092147 Iteration 2 RMS(Cart)= 0.00043053 RMS(Int)= 0.00099889 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103569 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104485 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104696 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104744 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096230 -0.000000 -3.128157 2 8 0 -0.217560 -0.000000 4.206840 3 1 0 0.549059 0.000000 3.618803 4 1 0 -0.973276 0.000000 3.608352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.336000 0.000000 3 H 6.777747 0.966174 0.000000 4 H 6.793361 0.963999 1.522371 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7624576 0.6516145 0.6506348 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.7773673777 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 off. Nuclear repulsion after empirical dispersion term = 34.7767723964 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003526 0.000000 -0.011344 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69740063 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011551 0.000000000 0.000658411 2 8 0.001723076 0.000000000 -0.001874635 3 1 -0.001753779 -0.000000000 0.001267900 4 1 0.000042254 -0.000000000 -0.000051677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874635 RMS 0.000983389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065415 RMS 0.000846822 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 354 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10597 -0.03321 0.62635 R4 -0.02575 0.01395 0.04947 0.59867 A1 -0.00988 -0.00030 0.08567 0.00485 0.15540 A2 -0.02349 0.02399 -0.12123 0.00165 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04838 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57468 0.67993 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99220761D-06 EMin= 6.62146929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822446 RMS(Int)= 0.00004077 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.86303 -0.00082 0.00000 0.00000 -0.00000 13.86303 R2 12.80809 0.00016 0.00000 0.01605 0.01605 12.82414 R3 1.82580 -0.00207 0.00000 -0.00412 -0.00412 1.82169 R4 1.82169 -0.00000 0.00000 -0.00001 -0.00001 1.82168 A1 1.81745 -0.00012 0.00000 0.00007 0.00007 1.81753 A2 2.12977 0.00022 0.00000 -0.00936 -0.00935 2.12042 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014861 0.001800 NO RMS Displacement 0.008219 0.001200 NO Predicted change in Energy=-4.493455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.098122 -0.000000 -3.128530 2 8 0 -0.219900 -0.000000 4.206459 3 1 0 0.550247 0.000000 3.626667 4 1 0 -0.970232 0.000000 3.601242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.336000 0.000000 3 H 6.786241 0.963995 0.000000 4 H 6.786045 0.963994 1.520692 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6902699 0.6516021 0.6506245 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.7871960698 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 off. Nuclear repulsion after empirical dispersion term = 34.7866010969 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003323 0.000000 -0.000650 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69740513 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010846 0.000000000 0.000658134 2 8 0.000012613 0.000000000 -0.000659008 3 1 -0.000002117 -0.000000000 0.000000694 4 1 0.000000351 -0.000000000 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659008 RMS 0.000268904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509583 RMS 0.000218888 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 354 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7081D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10596 -0.03321 0.62624 R4 -0.02576 0.01395 0.04944 0.59867 A1 -0.00988 -0.00030 0.08566 0.00484 0.15540 A2 -0.02349 0.02399 -0.12120 0.00166 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01218 0.14035 0.57476 0.68053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64488875D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.86303 -0.00051 -0.00000 0.00000 0.00000 13.86303 R2 12.82414 -0.00015 0.00000 -0.00004 -0.00004 12.82409 R3 1.82169 -0.00009 -0.00000 -0.00000 -0.00000 1.82169 R4 1.82168 -0.00000 -0.00000 0.00000 0.00000 1.82169 A1 1.81753 -0.00000 0.00000 0.00000 0.00000 1.81753 A2 2.12042 -0.00021 -0.00000 0.00003 0.00003 2.12045 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-8.996037D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.336 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7862 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1367 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4911 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842286 RMS(Int)= 0.00407415 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00407411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407411 Iteration 1 RMS(Cart)= 0.00190361 RMS(Int)= 0.00092144 Iteration 2 RMS(Cart)= 0.00043054 RMS(Int)= 0.00099886 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103565 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104481 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104692 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104740 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096079 -0.000000 -3.137172 2 8 0 -0.217608 -0.000000 4.209823 3 1 0 0.549028 0.000000 3.621814 4 1 0 -0.973348 0.000000 3.611372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.348000 0.000000 3 H 6.789702 0.966170 0.000000 4 H 6.805324 0.963996 1.522411 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7393269 0.6494697 0.6484964 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.7348042361 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 off. Nuclear repulsion after empirical dispersion term = 34.7342094867 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003525 0.000000 -0.011344 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69738575 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011474 0.000000000 0.000654464 2 8 0.001723136 0.000000000 -0.001870544 3 1 -0.001753897 -0.000000000 0.001267847 4 1 0.000042235 -0.000000000 -0.000051767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870544 RMS 0.000982541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064923 RMS 0.000846303 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 355 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10596 -0.03321 0.62624 R4 -0.02576 0.01395 0.04944 0.59867 A1 -0.00988 -0.00030 0.08566 0.00484 0.15540 A2 -0.02349 0.02399 -0.12120 0.00166 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04837 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14034 0.57468 0.67982 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99221842D-06 EMin= 6.62340573D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822164 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00003892 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.88571 -0.00081 0.00000 0.00000 -0.00000 13.88571 R2 12.83068 0.00016 0.00000 0.01604 0.01604 12.84672 R3 1.82580 -0.00206 0.00000 -0.00412 -0.00412 1.82168 R4 1.82169 -0.00000 0.00000 -0.00001 -0.00001 1.82168 A1 1.81753 -0.00012 0.00000 0.00007 0.00007 1.81761 A2 2.12993 0.00022 0.00000 -0.00935 -0.00935 2.12059 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014857 0.001800 NO RMS Displacement 0.008216 0.001200 NO Predicted change in Energy=-4.493481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097968 0.000000 -3.137545 2 8 0 -0.219948 -0.000000 4.209443 3 1 0 0.550214 0.000000 3.629676 4 1 0 -0.970305 0.000000 3.604264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.348000 0.000000 3 H 6.798192 0.963992 0.000000 4 H 6.798011 0.963990 1.520732 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6671866 0.6494574 0.6484862 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.7446342399 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 off. Nuclear repulsion after empirical dispersion term = 34.7440394989 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003319 0.000000 -0.000650 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69739025 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010769 0.000000000 0.000654183 2 8 0.000012573 0.000000000 -0.000655070 3 1 -0.000002169 -0.000000000 0.000000705 4 1 0.000000365 -0.000000000 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655070 RMS 0.000267294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506525 RMS 0.000217574 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 355 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7058D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02447 R3 0.10594 -0.03322 0.62611 R4 -0.02576 0.01396 0.04941 0.59867 A1 -0.00988 -0.00030 0.08563 0.00484 0.15540 A2 -0.02348 0.02399 -0.12116 0.00167 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04836 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57476 0.68040 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64714006D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.88571 -0.00051 -0.00000 0.00000 0.00000 13.88571 R2 12.84672 -0.00015 0.00000 -0.00004 -0.00004 12.84668 R3 1.82168 -0.00009 -0.00000 -0.00000 -0.00000 1.82168 R4 1.82168 -0.00000 -0.00000 0.00000 0.00000 1.82168 A1 1.81761 -0.00000 0.00000 0.00000 0.00000 1.81761 A2 2.12059 -0.00021 -0.00000 0.00003 0.00003 2.12062 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-8.830060D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.348 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7982 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1412 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5006 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842340 RMS(Int)= 0.00407411 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00407407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407407 Iteration 1 RMS(Cart)= 0.00190370 RMS(Int)= 0.00092141 Iteration 2 RMS(Cart)= 0.00043055 RMS(Int)= 0.00099882 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103562 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104477 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104688 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104736 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095928 0.000000 -3.146186 2 8 0 -0.217654 -0.000000 4.212807 3 1 0 0.548995 -0.000000 3.624822 4 1 0 -0.973421 0.000000 3.614395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.360000 0.000000 3 H 6.801653 0.966166 0.000000 4 H 6.817291 0.963992 1.522452 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7163994 0.6473355 0.6463685 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.6923823976 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 off. Nuclear repulsion after empirical dispersion term = 34.6917878772 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003523 0.000000 -0.011344 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69737096 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011400 0.000000000 0.000650529 2 8 0.001723181 0.000000000 -0.001866471 3 1 -0.001753981 -0.000000000 0.001267804 4 1 0.000042199 -0.000000000 -0.000051863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866471 RMS 0.000981692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064408 RMS 0.000845779 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 356 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02447 R3 0.10594 -0.03322 0.62611 R4 -0.02576 0.01396 0.04941 0.59867 A1 -0.00988 -0.00030 0.08563 0.00484 0.15540 A2 -0.02348 0.02399 -0.12116 0.00167 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04836 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57468 0.67968 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99243727D-06 EMin= 6.62564851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821874 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.90838 -0.00081 0.00000 0.00000 -0.00000 13.90838 R2 12.85326 0.00016 0.00000 0.01603 0.01604 12.86930 R3 1.82579 -0.00206 0.00000 -0.00412 -0.00412 1.82167 R4 1.82168 -0.00000 0.00000 -0.00001 -0.00001 1.82167 A1 1.81761 -0.00012 0.00000 0.00007 0.00007 1.81768 A2 2.13010 0.00022 0.00000 -0.00935 -0.00934 2.12076 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014853 0.001800 NO RMS Displacement 0.008213 0.001200 NO Predicted change in Energy=-4.493611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097812 0.000000 -3.146559 2 8 0 -0.219995 0.000000 4.212426 3 1 0 0.550180 -0.000000 3.632682 4 1 0 -0.970380 -0.000000 3.607289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.360000 0.000000 3 H 6.810140 0.963988 0.000000 4 H 6.809981 0.963987 1.520772 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6442897 0.6473232 0.6463583 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.7022137897 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 off. Nuclear repulsion after empirical dispersion term = 34.7016192775 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003315 0.000000 -0.000649 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69737546 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010692 -0.000000000 0.000650244 2 8 0.000012503 -0.000000000 -0.000651130 3 1 -0.000002177 0.000000000 0.000000706 4 1 0.000000365 0.000000000 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651130 RMS 0.000265685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503477 RMS 0.000216265 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 356 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7035D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10592 -0.03322 0.62597 R4 -0.02577 0.01396 0.04937 0.59867 A1 -0.00988 -0.00030 0.08561 0.00484 0.15539 A2 -0.02348 0.02399 -0.12112 0.00167 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04834 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57475 0.68025 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64947908D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.90838 -0.00050 -0.00000 0.00000 0.00000 13.90838 R2 12.86930 -0.00015 0.00000 -0.00005 -0.00004 12.86926 R3 1.82167 -0.00009 -0.00000 -0.00000 -0.00000 1.82167 R4 1.82167 -0.00000 -0.00000 0.00000 0.00000 1.82167 A1 1.81768 -0.00000 0.00000 0.00000 0.00000 1.81769 A2 2.12076 -0.00021 -0.00000 0.00003 0.00003 2.12079 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-8.738877D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.36 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8101 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1457 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5104 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842394 RMS(Int)= 0.00407407 Iteration 2 RMS(Cart)= 0.00001750 RMS(Int)= 0.00407403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407403 Iteration 1 RMS(Cart)= 0.00190378 RMS(Int)= 0.00092139 Iteration 2 RMS(Cart)= 0.00043056 RMS(Int)= 0.00099880 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103559 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104474 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104685 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104733 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095775 0.000000 -3.155201 2 8 0 -0.217699 0.000000 4.215791 3 1 0 0.548962 -0.000000 3.627826 4 1 0 -0.973495 -0.000000 3.617422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.372000 0.000000 3 H 6.813600 0.966162 0.000000 4 H 6.829262 0.963988 1.522492 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6936792 0.6452118 0.6442511 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.6501011702 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 off. Nuclear repulsion after empirical dispersion term = 34.6495068758 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003520 0.000000 -0.011345 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69735625 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011327 -0.000000000 0.000646610 2 8 0.001723207 -0.000000000 -0.001862417 3 1 -0.001754027 0.000000000 0.001267770 4 1 0.000042147 0.000000000 -0.000051963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862417 RMS 0.000980842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063867 RMS 0.000845249 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 357 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10592 -0.03322 0.62597 R4 -0.02577 0.01396 0.04937 0.59867 A1 -0.00988 -0.00030 0.08561 0.00484 0.15539 A2 -0.02348 0.02399 -0.12112 0.00167 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04834 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14034 0.57467 0.67953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99281211D-06 EMin= 6.62798075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821624 RMS(Int)= 0.00004070 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.93106 -0.00081 0.00000 0.00000 -0.00000 13.93106 R2 12.87584 0.00016 0.00000 0.01603 0.01603 12.89187 R3 1.82578 -0.00206 0.00000 -0.00412 -0.00412 1.82167 R4 1.82167 -0.00000 0.00000 -0.00001 -0.00001 1.82166 A1 1.81769 -0.00012 0.00000 0.00007 0.00007 1.81776 A2 2.13027 0.00022 0.00000 -0.00935 -0.00934 2.12093 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014849 0.001800 NO RMS Displacement 0.008211 0.001200 NO Predicted change in Energy=-4.493817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097656 0.000000 -3.155574 2 8 0 -0.220039 0.000000 4.215410 3 1 0 0.550144 -0.000000 3.635684 4 1 0 -0.970456 -0.000000 3.610317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.372000 0.000000 3 H 6.822084 0.963984 0.000000 4 H 6.821955 0.963983 1.520812 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6215823 0.6451996 0.6442410 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.6599339979 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 off. Nuclear repulsion after empirical dispersion term = 34.6593397116 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003311 0.000000 -0.000649 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69736076 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010616 -0.000000000 0.000646322 2 8 0.000012406 -0.000000000 -0.000647195 3 1 -0.000002141 0.000000000 0.000000697 4 1 0.000000351 0.000000000 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647195 RMS 0.000264081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500442 RMS 0.000214960 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 357 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7014D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10590 -0.03322 0.62584 R4 -0.02577 0.01397 0.04934 0.59867 A1 -0.00989 -0.00030 0.08559 0.00484 0.15539 A2 -0.02347 0.02399 -0.12108 0.00168 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57475 0.68012 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65171593D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.93106 -0.00050 -0.00000 0.00000 0.00000 13.93106 R2 12.89187 -0.00015 0.00000 -0.00004 -0.00004 12.89183 R3 1.82167 -0.00009 -0.00000 -0.00000 -0.00000 1.82167 R4 1.82166 -0.00000 -0.00000 0.00000 0.00000 1.82166 A1 1.81776 -0.00000 0.00000 0.00000 0.00000 1.81777 A2 2.12093 -0.00021 -0.00000 0.00003 0.00003 2.12096 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-8.716098D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.372 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8221 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1501 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5204 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842448 RMS(Int)= 0.00407404 Iteration 2 RMS(Cart)= 0.00001750 RMS(Int)= 0.00407400 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407400 Iteration 1 RMS(Cart)= 0.00190387 RMS(Int)= 0.00092136 Iteration 2 RMS(Cart)= 0.00043057 RMS(Int)= 0.00099877 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103556 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104471 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104682 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104730 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095622 0.000000 -3.164216 2 8 0 -0.217742 0.000000 4.218774 3 1 0 0.548927 -0.000000 3.630828 4 1 0 -0.973570 -0.000000 3.620451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.384000 0.000000 3 H 6.825545 0.966158 0.000000 4 H 6.841235 0.963984 1.522532 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6711587 0.6430985 0.6421440 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.6079598369 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 off. Nuclear repulsion after empirical dispersion term = 34.6073657657 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003518 -0.000000 -0.011345 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69734164 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011256 -0.000000000 0.000642711 2 8 0.001723214 -0.000000000 -0.001858384 3 1 -0.001754038 0.000000000 0.001267740 4 1 0.000042080 0.000000000 -0.000052067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858384 RMS 0.000979990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063302 RMS 0.000844714 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 358 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10590 -0.03322 0.62584 R4 -0.02577 0.01397 0.04934 0.59867 A1 -0.00989 -0.00030 0.08559 0.00484 0.15539 A2 -0.02347 0.02399 -0.12108 0.00168 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04833 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57467 0.67940 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99329504D-06 EMin= 6.63021306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821451 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.95374 -0.00080 0.00000 0.00000 -0.00000 13.95374 R2 12.89841 0.00016 0.00000 0.01602 0.01603 12.91444 R3 1.82577 -0.00206 0.00000 -0.00412 -0.00412 1.82166 R4 1.82167 -0.00000 0.00000 -0.00001 -0.00001 1.82166 A1 1.81777 -0.00012 0.00000 0.00007 0.00007 1.81784 A2 2.13044 0.00022 0.00000 -0.00934 -0.00934 2.12111 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014847 0.001800 NO RMS Displacement 0.008209 0.001200 NO Predicted change in Energy=-4.494077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097499 0.000000 -3.164588 2 8 0 -0.220083 0.000000 4.218394 3 1 0 0.550108 -0.000000 3.638684 4 1 0 -0.970533 -0.000000 3.613348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.384000 0.000000 3 H 6.834026 0.963980 0.000000 4 H 6.833930 0.963979 1.520852 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5990572 0.6430863 0.6421340 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.6177941111 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 off. Nuclear repulsion after empirical dispersion term = 34.6172000479 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003308 -0.000000 -0.000648 Rot= 1.000000 -0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69734614 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010542 -0.000000000 0.000642420 2 8 0.000012287 -0.000000000 -0.000643273 3 1 -0.000002069 0.000000000 0.000000680 4 1 0.000000324 0.000000000 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643273 RMS 0.000262483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497423 RMS 0.000213663 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 358 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6999D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10589 -0.03322 0.62574 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00989 -0.00030 0.08558 0.00484 0.15539 A2 -0.02347 0.02399 -0.12105 0.00169 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14035 0.57475 0.68001 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65369982D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.95374 -0.00050 -0.00000 0.00000 0.00000 13.95374 R2 12.91444 -0.00014 0.00000 -0.00004 -0.00004 12.91440 R3 1.82166 -0.00009 -0.00000 -0.00000 -0.00000 1.82166 R4 1.82166 -0.00000 -0.00000 0.00000 0.00000 1.82166 A1 1.81784 -0.00000 0.00000 0.00000 0.00000 1.81784 A2 2.12111 -0.00021 -0.00000 0.00003 0.00003 2.12114 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-8.748403D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.384 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.834 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1545 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5305 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842500 RMS(Int)= 0.00407401 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00407397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407397 Iteration 1 RMS(Cart)= 0.00190397 RMS(Int)= 0.00092134 Iteration 2 RMS(Cart)= 0.00043059 RMS(Int)= 0.00099875 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103553 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104469 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104680 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104728 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095468 0.000000 -3.173230 2 8 0 -0.217785 0.000000 4.221758 3 1 0 0.548891 -0.000000 3.633828 4 1 0 -0.973645 -0.000000 3.623482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.396000 0.000000 3 H 6.837488 0.966155 0.000000 4 H 6.853211 0.963980 1.522571 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6488242 0.6409956 0.6400473 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.5659576723 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 off. Nuclear repulsion after empirical dispersion term = 34.5653638215 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003515 -0.000000 -0.011345 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69732711 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011187 -0.000000000 0.000638836 2 8 0.001723204 -0.000000000 -0.001854374 3 1 -0.001754018 0.000000000 0.001267710 4 1 0.000042002 0.000000000 -0.000052172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854374 RMS 0.000979138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062716 RMS 0.000844175 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 359 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02448 R3 0.10589 -0.03322 0.62574 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00989 -0.00030 0.08558 0.00484 0.15539 A2 -0.02347 0.02399 -0.12105 0.00169 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04833 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57467 0.67929 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99383722D-06 EMin= 6.63219489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821382 RMS(Int)= 0.00004068 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.97641 -0.00080 0.00000 0.00000 -0.00000 13.97641 R2 12.92098 0.00016 0.00000 0.01602 0.01602 12.93700 R3 1.82577 -0.00206 0.00000 -0.00412 -0.00412 1.82165 R4 1.82166 -0.00000 0.00000 -0.00001 -0.00001 1.82165 A1 1.81784 -0.00012 0.00000 0.00007 0.00007 1.81792 A2 2.13062 0.00022 0.00000 -0.00934 -0.00933 2.12128 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014846 0.001800 NO RMS Displacement 0.008208 0.001200 NO Predicted change in Energy=-4.494365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097342 0.000000 -3.173602 2 8 0 -0.220127 0.000000 4.221378 3 1 0 0.550071 -0.000000 3.641684 4 1 0 -0.970609 -0.000000 3.616378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.396000 0.000000 3 H 6.845968 0.963977 0.000000 4 H 6.845906 0.963975 1.520891 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5767029 0.6409835 0.6400373 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.5757933664 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 off. Nuclear repulsion after empirical dispersion term = 34.5751995234 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003304 0.000000 -0.000648 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69733162 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010469 -0.000000000 0.000638544 2 8 0.000012153 -0.000000000 -0.000639369 3 1 -0.000001973 0.000000000 0.000000658 4 1 0.000000290 0.000000000 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639369 RMS 0.000260895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494424 RMS 0.000212374 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 359 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6990D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00561 0.02449 R3 0.10588 -0.03323 0.62568 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00989 -0.00030 0.08557 0.00483 0.15539 A2 -0.02346 0.02399 -0.12103 0.00169 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57476 0.67994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65532555D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.97641 -0.00049 -0.00000 0.00000 0.00000 13.97641 R2 12.93700 -0.00014 0.00000 -0.00004 -0.00004 12.93696 R3 1.82165 -0.00009 -0.00000 -0.00000 -0.00000 1.82165 R4 1.82165 -0.00000 -0.00000 0.00000 0.00000 1.82165 A1 1.81792 -0.00000 0.00000 0.00000 0.00000 1.81792 A2 2.12128 -0.00021 -0.00000 0.00003 0.00003 2.12131 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-8.818893D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.396 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.846 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1589 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5407 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842553 RMS(Int)= 0.00407398 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00407394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407394 Iteration 1 RMS(Cart)= 0.00190406 RMS(Int)= 0.00092132 Iteration 2 RMS(Cart)= 0.00043060 RMS(Int)= 0.00099872 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103551 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104466 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104677 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104725 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095314 0.000000 -3.182245 2 8 0 -0.217828 0.000000 4.224742 3 1 0 0.548855 -0.000000 3.636827 4 1 0 -0.973720 -0.000000 3.626513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.408000 0.000000 3 H 6.849430 0.966151 0.000000 4 H 6.865186 0.963977 1.522610 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6266593 0.6389029 0.6379608 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.5240939492 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 off. Nuclear repulsion after empirical dispersion term = 34.5235003160 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003512 -0.000000 -0.011346 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69731268 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011119 -0.000000000 0.000634990 2 8 0.001723180 -0.000000000 -0.001850388 3 1 -0.001753975 0.000000000 0.001267677 4 1 0.000041915 0.000000000 -0.000052280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850388 RMS 0.000978287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062113 RMS 0.000843634 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 360 out of 501 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 R4 A1 R1 0.04705 R2 -0.00561 0.02449 R3 0.10588 -0.03323 0.62568 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00989 -0.00030 0.08557 0.00483 0.15539 A2 -0.02346 0.02399 -0.12103 0.00169 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04832 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57467 0.67922 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99438708D-06 EMin= 6.63382106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821429 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.99909 -0.00080 0.00000 0.00000 -0.00000 13.99909 R2 12.94355 0.00016 0.00000 0.01602 0.01602 12.95957 R3 1.82576 -0.00206 0.00000 -0.00412 -0.00412 1.82164 R4 1.82165 -0.00000 0.00000 -0.00001 -0.00001 1.82164 A1 1.81792 -0.00012 0.00000 0.00007 0.00007 1.81799 A2 2.13080 0.00022 0.00000 -0.00934 -0.00933 2.12146 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014848 0.001800 NO RMS Displacement 0.008209 0.001200 NO Predicted change in Energy=-4.494655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097185 0.000000 -3.182617 2 8 0 -0.220171 -0.000000 4.224362 3 1 0 0.550035 -0.000000 3.644684 4 1 0 -0.970685 0.000000 3.619408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.408000 0.000000 3 H 6.857910 0.963973 0.000000 4 H 6.857882 0.963971 1.520930 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5545068 0.6388909 0.6379508 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.5339309992 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 off. Nuclear repulsion after empirical dispersion term = 34.5333373737 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003302 -0.000000 -0.000647 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69731718 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010397 0.000000000 0.000634697 2 8 0.000012011 0.000000000 -0.000635492 3 1 -0.000001863 -0.000000000 0.000000634 4 1 0.000000250 -0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635492 RMS 0.000259318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491447 RMS 0.000211095 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 360 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6988D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00562 0.02449 R3 0.10588 -0.03323 0.62566 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00989 -0.00030 0.08558 0.00483 0.15539 A2 -0.02346 0.02399 -0.12102 0.00170 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57476 0.67991 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65653491D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.99909 -0.00049 -0.00000 0.00000 0.00000 13.99909 R2 12.95957 -0.00014 0.00000 -0.00004 -0.00004 12.95953 R3 1.82164 -0.00009 -0.00000 -0.00000 -0.00000 1.82164 R4 1.82164 -0.00000 -0.00000 0.00000 0.00000 1.82164 A1 1.81799 -0.00000 0.00000 0.00000 0.00000 1.81799 A2 2.12146 -0.00021 -0.00000 0.00003 0.00003 2.12149 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-8.906229D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.408 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8579 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1632 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5508 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842605 RMS(Int)= 0.00407395 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00407391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407391 Iteration 1 RMS(Cart)= 0.00190415 RMS(Int)= 0.00092130 Iteration 2 RMS(Cart)= 0.00043061 RMS(Int)= 0.00099870 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103548 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104463 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104674 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104722 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095161 0.000000 -3.191259 2 8 0 -0.217871 -0.000000 4.227726 3 1 0 0.548820 -0.000000 3.639827 4 1 0 -0.973795 0.000000 3.629544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.420000 0.000000 3 H 6.861373 0.966147 0.000000 4 H 6.877161 0.963973 1.522649 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6046471 0.6368206 0.6358845 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.4823679435 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 off. Nuclear repulsion after empirical dispersion term = 34.4817745250 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003509 0.000000 -0.011346 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69729832 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000011054 0.000000000 0.000631178 2 8 0.001723146 0.000000000 -0.001846425 3 1 -0.001753917 -0.000000000 0.001267636 4 1 0.000041825 -0.000000000 -0.000052388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846425 RMS 0.000977439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061499 RMS 0.000843093 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 361 out of 501 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 R4 A1 R1 0.04705 R2 -0.00562 0.02449 R3 0.10588 -0.03323 0.62566 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00989 -0.00030 0.08558 0.00483 0.15539 A2 -0.02346 0.02399 -0.12102 0.00170 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57468 0.67919 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99489364D-06 EMin= 6.63503319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821595 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.02177 -0.00080 0.00000 0.00000 -0.00000 14.02177 R2 12.96612 0.00016 0.00000 0.01602 0.01603 12.98214 R3 1.82575 -0.00206 0.00000 -0.00412 -0.00412 1.82164 R4 1.82164 -0.00000 0.00000 -0.00001 -0.00001 1.82164 A1 1.81800 -0.00012 0.00000 0.00007 0.00007 1.81807 A2 2.13097 0.00023 0.00000 -0.00934 -0.00934 2.12163 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014851 0.001800 NO RMS Displacement 0.008211 0.001200 NO Predicted change in Energy=-4.494922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.097029 0.000000 -3.191631 2 8 0 -0.220216 0.000000 4.227347 3 1 0 0.549998 -0.000000 3.647686 4 1 0 -0.970761 -0.000000 3.622436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.420000 0.000000 3 H 6.869854 0.963969 0.000000 4 H 6.869856 0.963968 1.520968 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5324570 0.6368086 0.6358746 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.4922062530 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 off. Nuclear repulsion after empirical dispersion term = 34.4916128422 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003300 0.000000 -0.000647 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69730283 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010327 -0.000000000 0.000630884 2 8 0.000011868 -0.000000000 -0.000631649 3 1 -0.000001750 0.000000000 0.000000609 4 1 0.000000209 0.000000000 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631649 RMS 0.000257754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488497 RMS 0.000209827 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 361 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6994D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04705 R2 -0.00562 0.02449 R3 0.10590 -0.03323 0.62569 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00989 -0.00030 0.08559 0.00483 0.15539 A2 -0.02346 0.02399 -0.12101 0.00170 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57478 0.67993 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65731598D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.02177 -0.00049 -0.00000 0.00000 0.00000 14.02177 R2 12.98214 -0.00014 0.00000 -0.00004 -0.00004 12.98211 R3 1.82164 -0.00009 -0.00000 -0.00000 -0.00000 1.82164 R4 1.82164 -0.00000 -0.00000 0.00000 0.00000 1.82164 A1 1.81807 -0.00000 0.00000 0.00000 0.00000 1.81807 A2 2.12163 -0.00020 -0.00000 0.00003 0.00002 2.12166 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.997799D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.42 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8699 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1675 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5607 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842658 RMS(Int)= 0.00407391 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00407387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407387 Iteration 1 RMS(Cart)= 0.00190424 RMS(Int)= 0.00092128 Iteration 2 RMS(Cart)= 0.00043063 RMS(Int)= 0.00099867 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103545 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104461 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104672 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104720 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095007 0.000000 -3.200273 2 8 0 -0.217915 0.000000 4.230710 3 1 0 0.548784 -0.000000 3.642829 4 1 0 -0.973869 -0.000000 3.632572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.432000 0.000000 3 H 6.873319 0.966143 0.000000 4 H 6.889134 0.963969 1.522688 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5827721 0.6347483 0.6338183 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.4407789354 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 off. Nuclear repulsion after empirical dispersion term = 34.4401857290 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003506 -0.000000 -0.011346 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69728406 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010989 -0.000000000 0.000627402 2 8 0.001723105 -0.000000000 -0.001842487 3 1 -0.001753850 0.000000000 0.001267583 4 1 0.000041734 0.000000000 -0.000052498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842487 RMS 0.000976595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060878 RMS 0.000842554 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 362 out of 501 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 R4 A1 R1 0.04705 R2 -0.00562 0.02449 R3 0.10590 -0.03323 0.62569 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00989 -0.00030 0.08559 0.00483 0.15539 A2 -0.02346 0.02399 -0.12101 0.00170 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57470 0.67921 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99530977D-06 EMin= 6.63581904D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821870 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.04444 -0.00079 0.00000 0.00000 -0.00000 14.04444 R2 12.98869 0.00016 0.00000 0.01602 0.01603 13.00472 R3 1.82575 -0.00206 0.00000 -0.00412 -0.00412 1.82163 R4 1.82164 -0.00000 0.00000 -0.00001 -0.00001 1.82163 A1 1.81807 -0.00012 0.00000 0.00007 0.00007 1.81814 A2 2.13114 0.00023 0.00000 -0.00935 -0.00934 2.12180 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014856 0.001800 NO RMS Displacement 0.008213 0.001200 NO Predicted change in Energy=-4.495142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096873 -0.000000 -3.200645 2 8 0 -0.220262 -0.000000 4.230331 3 1 0 0.549963 0.000000 3.650690 4 1 0 -0.970835 0.000000 3.625461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.432000 0.000000 3 H 6.881801 0.963965 0.000000 4 H 6.881826 0.963964 1.521007 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5105432 0.6347365 0.6338085 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.4506183810 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 off. Nuclear repulsion after empirical dispersion term = 34.4500251822 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003299 -0.000000 -0.000646 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69728856 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010257 0.000000000 0.000627110 2 8 0.000011731 0.000000000 -0.000627847 3 1 -0.000001645 -0.000000000 0.000000586 4 1 0.000000171 -0.000000000 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627847 RMS 0.000256207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485577 RMS 0.000208572 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 362 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7007D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00562 0.02449 R3 0.10592 -0.03323 0.62577 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00988 -0.00030 0.08561 0.00483 0.15539 A2 -0.02347 0.02398 -0.12101 0.00170 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57480 0.67998 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65769923D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.04444 -0.00049 -0.00000 0.00000 0.00000 14.04444 R2 13.00472 -0.00014 0.00000 -0.00003 -0.00003 13.00469 R3 1.82163 -0.00009 -0.00000 -0.00000 -0.00000 1.82163 R4 1.82163 -0.00000 -0.00000 0.00000 0.00000 1.82163 A1 1.81814 0.00000 0.00000 0.00000 0.00000 1.81814 A2 2.12180 -0.00020 -0.00000 0.00002 0.00002 2.12183 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.080000D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.432 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8818 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1718 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5703 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842710 RMS(Int)= 0.00407388 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00407384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407384 Iteration 1 RMS(Cart)= 0.00190432 RMS(Int)= 0.00092125 Iteration 2 RMS(Cart)= 0.00043064 RMS(Int)= 0.00099865 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103542 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104458 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104669 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104717 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094855 0.000000 -3.209287 2 8 0 -0.217960 -0.000000 4.233695 3 1 0 0.548750 -0.000000 3.645833 4 1 0 -0.973942 0.000000 3.635597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.444000 0.000000 3 H 6.885267 0.966139 0.000000 4 H 6.901104 0.963965 1.522726 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5610208 0.6326862 0.6317622 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.3993262090 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 off. Nuclear repulsion after empirical dispersion term = 34.3987332121 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003503 0.000000 -0.011347 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69726988 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010927 0.000000000 0.000623670 2 8 0.001723061 0.000000000 -0.001838576 3 1 -0.001753781 -0.000000000 0.001267516 4 1 0.000041646 -0.000000000 -0.000052609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838576 RMS 0.000975757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060257 RMS 0.000842019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 363 out of 501 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 R4 A1 R1 0.04706 R2 -0.00562 0.02449 R3 0.10592 -0.03323 0.62577 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00988 -0.00030 0.08561 0.00483 0.15539 A2 -0.02347 0.02398 -0.12101 0.00170 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57472 0.67927 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99559853D-06 EMin= 6.63620858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822236 RMS(Int)= 0.00004079 Iteration 2 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.06712 -0.00079 0.00000 0.00000 -0.00000 14.06712 R2 13.01127 0.00017 0.00000 0.01603 0.01603 13.02730 R3 1.82574 -0.00206 0.00000 -0.00412 -0.00411 1.82162 R4 1.82163 -0.00000 0.00000 -0.00001 -0.00001 1.82162 A1 1.81815 -0.00012 0.00000 0.00007 0.00007 1.81822 A2 2.13131 0.00023 0.00000 -0.00935 -0.00934 2.12197 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014863 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-4.495298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096719 0.000000 -3.209659 2 8 0 -0.220309 0.000000 4.233315 3 1 0 0.549929 -0.000000 3.653698 4 1 0 -0.970908 -0.000000 3.628483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.444000 0.000000 3 H 6.893752 0.963962 0.000000 4 H 6.893793 0.963960 1.521045 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4887580 0.6326744 0.6317524 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.4091666509 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 off. Nuclear repulsion after empirical dispersion term = 34.4085736614 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003298 0.000000 -0.000646 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69727438 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010188 -0.000000000 0.000623379 2 8 0.000011605 -0.000000000 -0.000624093 3 1 -0.000001555 0.000000000 0.000000567 4 1 0.000000138 0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624093 RMS 0.000254678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482691 RMS 0.000207332 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 363 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7026D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00562 0.02449 R3 0.10594 -0.03324 0.62588 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00988 -0.00030 0.08564 0.00483 0.15540 A2 -0.02347 0.02398 -0.12102 0.00170 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57482 0.68008 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65775112D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.06712 -0.00048 -0.00000 0.00000 0.00000 14.06712 R2 13.02730 -0.00014 0.00000 -0.00003 -0.00003 13.02727 R3 1.82162 -0.00009 -0.00000 -0.00000 -0.00000 1.82162 R4 1.82162 -0.00000 -0.00000 0.00000 0.00000 1.82162 A1 1.81822 0.00000 0.00000 0.00000 0.00000 1.81822 A2 2.12197 -0.00020 -0.00000 0.00002 0.00002 2.12199 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-9.141772D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.444 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8938 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1761 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5797 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842763 RMS(Int)= 0.00407383 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00407379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407379 Iteration 1 RMS(Cart)= 0.00190440 RMS(Int)= 0.00092122 Iteration 2 RMS(Cart)= 0.00043065 RMS(Int)= 0.00099862 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103539 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104454 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104665 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104713 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094704 0.000000 -3.218301 2 8 0 -0.218006 0.000000 4.236679 3 1 0 0.548717 -0.000000 3.648841 4 1 0 -0.974014 -0.000000 3.638619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.456000 0.000000 3 H 6.897219 0.966135 0.000000 4 H 6.913071 0.963962 1.522765 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5393837 0.6306341 0.6297160 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.3580090571 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 off. Nuclear repulsion after empirical dispersion term = 34.3574162669 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003500 -0.000000 -0.011347 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69725578 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010865 -0.000000000 0.000619983 2 8 0.001723018 -0.000000000 -0.001834696 3 1 -0.001753717 0.000000000 0.001267432 4 1 0.000041565 0.000000000 -0.000052720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834696 RMS 0.000974928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059639 RMS 0.000841490 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 364 out of 501 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 R4 A1 R1 0.04706 R2 -0.00562 0.02449 R3 0.10594 -0.03324 0.62588 R4 -0.02578 0.01398 0.04926 0.59867 A1 -0.00988 -0.00030 0.08564 0.00483 0.15540 A2 -0.02347 0.02398 -0.12102 0.00170 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04831 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57474 0.67936 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99573359D-06 EMin= 6.63626770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822667 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.08980 -0.00079 0.00000 0.00000 -0.00000 14.08980 R2 13.03386 0.00017 0.00000 0.01604 0.01604 13.04990 R3 1.82573 -0.00206 0.00000 -0.00412 -0.00411 1.82162 R4 1.82162 0.00000 0.00000 -0.00001 -0.00001 1.82161 A1 1.81822 -0.00012 0.00000 0.00007 0.00007 1.81829 A2 2.13147 0.00023 0.00000 -0.00935 -0.00935 2.12212 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014871 0.001800 NO RMS Displacement 0.008221 0.001200 NO Predicted change in Energy=-4.495376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096565 -0.000000 -3.218672 2 8 0 -0.220359 -0.000000 4.236300 3 1 0 0.549896 0.000000 3.656710 4 1 0 -0.970979 0.000000 3.631500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.456000 0.000000 3 H 6.905708 0.963958 0.000000 4 H 6.905756 0.963957 1.521083 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4670972 0.6306224 0.6297063 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.3678503483 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 off. Nuclear repulsion after empirical dispersion term = 34.3672575655 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003297 -0.000000 -0.000645 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69726028 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010121 0.000000000 0.000619695 2 8 0.000011496 0.000000000 -0.000620392 3 1 -0.000001488 -0.000000000 0.000000554 4 1 0.000000113 -0.000000000 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620392 RMS 0.000253171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479842 RMS 0.000206107 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 364 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7049D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00562 0.02448 R3 0.10598 -0.03324 0.62603 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00987 -0.00031 0.08568 0.00483 0.15540 A2 -0.02347 0.02398 -0.12104 0.00170 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57485 0.68020 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65756555D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.08980 -0.00048 -0.00000 0.00000 0.00000 14.08980 R2 13.04990 -0.00014 0.00000 -0.00003 -0.00003 13.04987 R3 1.82162 -0.00009 -0.00000 -0.00000 -0.00000 1.82162 R4 1.82161 -0.00000 -0.00000 0.00000 0.00000 1.82161 A1 1.81829 0.00000 0.00000 0.00000 0.00000 1.81829 A2 2.12212 -0.00020 -0.00000 0.00002 0.00002 2.12214 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-9.178894D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.456 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9057 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1803 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5887 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842816 RMS(Int)= 0.00407379 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00407375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407375 Iteration 1 RMS(Cart)= 0.00190448 RMS(Int)= 0.00092119 Iteration 2 RMS(Cart)= 0.00043066 RMS(Int)= 0.00099858 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103535 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104450 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104661 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104709 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094553 0.000000 -3.227315 2 8 0 -0.218055 -0.000000 4.239663 3 1 0 0.548684 0.000000 3.651853 4 1 0 -0.974084 0.000000 3.641637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.468000 0.000000 3 H 6.909175 0.966132 0.000000 4 H 6.925033 0.963958 1.522802 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5178558 0.6285920 0.6276798 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.3168267815 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 off. Nuclear repulsion after empirical dispersion term = 34.3162341955 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003498 0.000000 -0.011347 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69724177 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010806 0.000000000 0.000616348 2 8 0.001722978 0.000000000 -0.001830849 3 1 -0.001753664 -0.000000000 0.001267332 4 1 0.000041492 -0.000000000 -0.000052831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830849 RMS 0.000974108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059030 RMS 0.000840970 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 365 out of 501 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 R4 A1 R1 0.04707 R2 -0.00562 0.02448 R3 0.10598 -0.03324 0.62603 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00987 -0.00031 0.08568 0.00483 0.15540 A2 -0.02347 0.02398 -0.12104 0.00170 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57477 0.67948 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99570114D-06 EMin= 6.63608967D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823133 RMS(Int)= 0.00004089 Iteration 2 RMS(Cart)= 0.00003907 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.11247 -0.00078 0.00000 0.00000 -0.00000 14.11247 R2 13.05645 0.00017 0.00000 0.01604 0.01605 13.07250 R3 1.82572 -0.00206 0.00000 -0.00412 -0.00411 1.82161 R4 1.82162 0.00000 0.00000 -0.00001 -0.00001 1.82161 A1 1.81829 -0.00012 0.00000 0.00007 0.00007 1.81836 A2 2.13163 0.00023 0.00000 -0.00936 -0.00935 2.12227 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014880 0.001800 NO RMS Displacement 0.008226 0.001200 NO Predicted change in Energy=-4.495369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096413 0.000000 -3.227686 2 8 0 -0.220410 0.000000 4.239284 3 1 0 0.549864 -0.000000 3.659727 4 1 0 -0.971048 -0.000000 3.634513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.468000 0.000000 3 H 6.917668 0.963954 0.000000 4 H 6.917714 0.963953 1.521121 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4455605 0.6285803 0.6276701 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.3266687778 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 off. Nuclear repulsion after empirical dispersion term = 34.3260761990 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003296 0.000000 -0.000645 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69724627 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010055 -0.000000000 0.000616062 2 8 0.000011405 -0.000000000 -0.000616750 3 1 -0.000001447 0.000000000 0.000000546 4 1 0.000000096 0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616750 RMS 0.000251685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477034 RMS 0.000204900 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 365 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7074D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00562 0.02448 R3 0.10601 -0.03324 0.62619 R4 -0.02578 0.01397 0.04928 0.59867 A1 -0.00986 -0.00031 0.08572 0.00483 0.15541 A2 -0.02348 0.02398 -0.12105 0.00169 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14033 0.57488 0.68034 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65725427D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.11247 -0.00048 -0.00000 0.00000 0.00000 14.11247 R2 13.07250 -0.00014 0.00000 -0.00003 -0.00003 13.07247 R3 1.82161 -0.00009 -0.00000 -0.00000 -0.00000 1.82161 R4 1.82161 -0.00000 -0.00000 0.00000 0.00000 1.82161 A1 1.81836 0.00000 0.00000 0.00000 0.00000 1.81837 A2 2.12227 -0.00020 -0.00000 0.00002 0.00002 2.12230 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.187432D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.468 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9177 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1845 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5974 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842869 RMS(Int)= 0.00407374 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00407370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407370 Iteration 1 RMS(Cart)= 0.00190455 RMS(Int)= 0.00092116 Iteration 2 RMS(Cart)= 0.00043066 RMS(Int)= 0.00099854 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103531 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104446 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104657 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104705 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094403 0.000000 -3.236329 2 8 0 -0.218105 0.000000 4.242648 3 1 0 0.548653 -0.000000 3.654868 4 1 0 -0.974152 -0.000000 3.644651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.480000 0.000000 3 H 6.921136 0.966128 0.000000 4 H 6.936991 0.963955 1.522840 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4964369 0.6265598 0.6256534 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.2757786941 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 off. Nuclear repulsion after empirical dispersion term = 34.2751863097 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003495 0.000000 -0.011347 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69722784 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010747 -0.000000000 0.000612767 2 8 0.001722943 -0.000000000 -0.001827040 3 1 -0.001753625 0.000000000 0.001267216 4 1 0.000041429 0.000000000 -0.000052943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827040 RMS 0.000973300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058435 RMS 0.000840460 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 366 out of 501 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 R4 A1 R1 0.04708 R2 -0.00562 0.02448 R3 0.10601 -0.03324 0.62619 R4 -0.02578 0.01397 0.04928 0.59867 A1 -0.00986 -0.00031 0.08572 0.00483 0.15541 A2 -0.02348 0.02398 -0.12105 0.00169 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14032 0.57480 0.67962 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99550048D-06 EMin= 6.63578565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823604 RMS(Int)= 0.00004094 Iteration 2 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.13515 -0.00078 0.00000 0.00000 -0.00000 14.13515 R2 13.07905 0.00017 0.00000 0.01605 0.01606 13.09511 R3 1.82572 -0.00206 0.00000 -0.00412 -0.00411 1.82160 R4 1.82161 0.00000 0.00000 -0.00001 -0.00001 1.82160 A1 1.81837 -0.00012 0.00000 0.00007 0.00007 1.81844 A2 2.13178 0.00023 0.00000 -0.00936 -0.00936 2.12242 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014888 0.001800 NO RMS Displacement 0.008231 0.001200 NO Predicted change in Energy=-4.495278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096261 0.000000 -3.236700 2 8 0 -0.220463 0.000000 4.242269 3 1 0 0.549833 -0.000000 3.662747 4 1 0 -0.971116 -0.000000 3.637522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.480000 0.000000 3 H 6.929632 0.963951 0.000000 4 H 6.929668 0.963950 1.521159 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.4241512 0.6265482 0.6256438 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.2856212629 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 off. Nuclear repulsion after empirical dispersion term = 34.2850288857 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003296 -0.000000 -0.000645 Rot= 1.000000 -0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69723234 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009990 -0.000000000 0.000612486 2 8 0.000011335 -0.000000000 -0.000613171 3 1 -0.000001435 0.000000000 0.000000545 4 1 0.000000090 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613171 RMS 0.000250225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474268 RMS 0.000203711 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 366 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7099D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00563 0.02448 R3 0.10605 -0.03324 0.62636 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00986 -0.00032 0.08576 0.00483 0.15541 A2 -0.02348 0.02397 -0.12107 0.00169 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14033 0.57491 0.68048 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65693504D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.13515 -0.00047 -0.00000 0.00000 0.00000 14.13515 R2 13.09511 -0.00014 0.00000 -0.00003 -0.00003 13.09508 R3 1.82160 -0.00009 -0.00000 -0.00000 -0.00000 1.82160 R4 1.82160 -0.00000 -0.00000 0.00000 0.00000 1.82160 A1 1.81844 0.00000 0.00000 0.00000 0.00000 1.81844 A2 2.12242 -0.00020 -0.00000 0.00002 0.00002 2.12244 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.166302D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.48 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9296 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1887 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6057 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842922 RMS(Int)= 0.00407368 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00407364 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407364 Iteration 1 RMS(Cart)= 0.00190462 RMS(Int)= 0.00092112 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099850 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103527 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104441 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104652 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104700 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094255 0.000000 -3.245343 2 8 0 -0.218156 0.000000 4.245633 3 1 0 0.548624 -0.000000 3.657887 4 1 0 -0.974220 -0.000000 3.647661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.492000 0.000000 3 H 6.933100 0.966124 0.000000 4 H 6.948945 0.963951 1.522878 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4751319 0.6245374 0.6236368 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.2348641193 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 off. Nuclear repulsion after empirical dispersion term = 34.2342719340 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003493 -0.000000 -0.011348 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69721399 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010691 -0.000000000 0.000609245 2 8 0.001722917 -0.000000000 -0.001823276 3 1 -0.001753602 0.000000000 0.001267085 4 1 0.000041376 0.000000000 -0.000053055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823276 RMS 0.000972506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057855 RMS 0.000839961 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 367 out of 501 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 R4 A1 R1 0.04708 R2 -0.00563 0.02448 R3 0.10605 -0.03324 0.62636 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00986 -0.00032 0.08576 0.00483 0.15541 A2 -0.02348 0.02397 -0.12107 0.00169 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14032 0.57482 0.67976 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99514398D-06 EMin= 6.63547283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824047 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.15783 -0.00078 0.00000 0.00000 -0.00000 14.15783 R2 13.10166 0.00017 0.00000 0.01606 0.01606 13.11772 R3 1.82571 -0.00206 0.00000 -0.00412 -0.00411 1.82160 R4 1.82160 0.00000 0.00000 -0.00001 -0.00001 1.82159 A1 1.81844 -0.00012 0.00000 0.00007 0.00007 1.81851 A2 2.13192 0.00023 0.00000 -0.00937 -0.00936 2.12256 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014896 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-4.495110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.096111 0.000000 -3.245713 2 8 0 -0.220517 0.000000 4.245254 3 1 0 0.549803 -0.000000 3.665770 4 1 0 -0.971183 -0.000000 3.640528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.492000 0.000000 3 H 6.941600 0.963947 0.000000 4 H 6.941619 0.963946 1.521196 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.4028765 0.6245259 0.6236272 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.2447071492 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 off. Nuclear repulsion after empirical dispersion term = 34.2441149710 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003295 0.000000 -0.000644 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69721849 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009926 -0.000000000 0.000608968 2 8 0.000011284 -0.000000000 -0.000609659 3 1 -0.000001451 0.000000000 0.000000551 4 1 0.000000093 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609659 RMS 0.000248790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471549 RMS 0.000202543 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 367 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7123D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10608 -0.03324 0.62651 R4 -0.02578 0.01397 0.04930 0.59867 A1 -0.00985 -0.00032 0.08580 0.00484 0.15542 A2 -0.02349 0.02397 -0.12108 0.00169 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14032 0.57493 0.68061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65672058D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.15783 -0.00047 -0.00000 0.00000 0.00000 14.15783 R2 13.11772 -0.00014 0.00000 -0.00003 -0.00003 13.11769 R3 1.82160 -0.00009 -0.00000 -0.00000 -0.00000 1.82160 R4 1.82159 -0.00000 -0.00000 0.00000 0.00000 1.82159 A1 1.81851 0.00000 0.00000 0.00000 0.00000 1.81851 A2 2.12256 -0.00020 -0.00000 0.00002 0.00002 2.12258 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.116073D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.492 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9416 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1928 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6137 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842975 RMS(Int)= 0.00407362 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00407358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407358 Iteration 1 RMS(Cart)= 0.00190469 RMS(Int)= 0.00092108 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099845 Iteration 3 RMS(Cart)= 0.00009742 RMS(Int)= 0.00103522 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104436 Iteration 5 RMS(Cart)= 0.00000499 RMS(Int)= 0.00104647 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104695 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094107 0.000000 -3.254356 2 8 0 -0.218209 0.000000 4.248617 3 1 0 0.548595 -0.000000 3.660909 4 1 0 -0.974286 -0.000000 3.650668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.504000 0.000000 3 H 6.945068 0.966120 0.000000 4 H 6.960896 0.963948 1.522915 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4539505 0.6225248 0.6216300 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.1940823949 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 off. Nuclear repulsion after empirical dispersion term = 34.1934904062 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003491 0.000000 -0.011348 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69720021 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010636 -0.000000000 0.000605785 2 8 0.001722899 -0.000000000 -0.001819561 3 1 -0.001753597 0.000000000 0.001266943 4 1 0.000041334 0.000000000 -0.000053167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819561 RMS 0.000971727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057293 RMS 0.000839475 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 368 out of 501 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 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10608 -0.03324 0.62651 R4 -0.02578 0.01397 0.04930 0.59867 A1 -0.00985 -0.00032 0.08580 0.00484 0.15542 A2 -0.02349 0.02397 -0.12108 0.00169 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14031 0.57485 0.67989 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99465482D-06 EMin= 6.63526351D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824438 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.18050 -0.00078 0.00000 0.00000 -0.00000 14.18050 R2 13.12428 0.00017 0.00000 0.01606 0.01607 13.14034 R3 1.82570 -0.00206 0.00000 -0.00412 -0.00411 1.82159 R4 1.82160 0.00000 0.00000 -0.00001 -0.00001 1.82159 A1 1.81851 -0.00012 0.00000 0.00007 0.00007 1.81858 A2 2.13206 0.00023 0.00000 -0.00937 -0.00937 2.12270 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014903 0.001800 NO RMS Displacement 0.008239 0.001200 NO Predicted change in Energy=-4.494876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095961 0.000000 -3.254727 2 8 0 -0.220572 0.000000 4.248238 3 1 0 0.549775 -0.000000 3.668796 4 1 0 -0.971249 -0.000000 3.643531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.504000 0.000000 3 H 6.953570 0.963944 0.000000 4 H 6.953566 0.963943 1.521233 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3817469 0.6225133 0.6216204 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.2039258016 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 off. Nuclear repulsion after empirical dispersion term = 34.2033338199 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003295 0.000000 -0.000644 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69720472 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009865 -0.000000000 0.000605514 2 8 0.000011251 -0.000000000 -0.000606216 3 1 -0.000001491 0.000000000 0.000000562 4 1 0.000000105 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606216 RMS 0.000247382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468879 RMS 0.000201395 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 368 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7143D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10611 -0.03324 0.62665 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00984 -0.00033 0.08584 0.00484 0.15542 A2 -0.02349 0.02397 -0.12109 0.00169 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14032 0.57496 0.68073 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65670793D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.18050 -0.00047 -0.00000 0.00000 0.00000 14.18050 R2 13.14034 -0.00014 0.00000 -0.00003 -0.00003 13.14031 R3 1.82159 -0.00009 -0.00000 -0.00000 -0.00000 1.82159 R4 1.82159 -0.00000 -0.00000 0.00000 0.00000 1.82159 A1 1.81858 0.00000 0.00000 0.00000 0.00000 1.81858 A2 2.12270 -0.00020 -0.00000 0.00002 0.00002 2.12272 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-9.039607D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.504 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9536 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1969 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6215 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843028 RMS(Int)= 0.00407356 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00407352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407352 Iteration 1 RMS(Cart)= 0.00190475 RMS(Int)= 0.00092104 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099841 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103517 Iteration 4 RMS(Cart)= 0.00002204 RMS(Int)= 0.00104431 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104642 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104690 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093960 0.000000 -3.263370 2 8 0 -0.218263 0.000000 4.251602 3 1 0 0.548567 -0.000000 3.663934 4 1 0 -0.974351 0.000000 3.653672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.516000 0.000000 3 H 6.957038 0.966117 0.000000 4 H 6.972845 0.963944 1.522952 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4329063 0.6205220 0.6196328 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.1534328716 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 off. Nuclear repulsion after empirical dispersion term = 34.1528410771 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003489 -0.000000 -0.011348 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69718652 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010583 -0.000000000 0.000602391 2 8 0.001722889 -0.000000000 -0.001815903 3 1 -0.001753607 0.000000000 0.001266791 4 1 0.000041301 0.000000000 -0.000053279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815903 RMS 0.000970965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056750 RMS 0.000839002 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 369 out of 501 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 R4 A1 R1 0.04709 R2 -0.00563 0.02447 R3 0.10611 -0.03324 0.62665 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00984 -0.00033 0.08584 0.00484 0.15542 A2 -0.02349 0.02397 -0.12109 0.00169 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14031 0.57488 0.68001 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99405944D-06 EMin= 6.63525444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824754 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.20318 -0.00077 0.00000 0.00000 -0.00000 14.20318 R2 13.14690 0.00017 0.00000 0.01607 0.01607 13.16297 R3 1.82570 -0.00206 0.00000 -0.00412 -0.00411 1.82158 R4 1.82159 0.00000 0.00000 -0.00001 -0.00001 1.82158 A1 1.81858 -0.00012 0.00000 0.00007 0.00007 1.81865 A2 2.13220 0.00023 0.00000 -0.00938 -0.00937 2.12283 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-4.494589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095811 -0.000000 -3.263740 2 8 0 -0.220629 -0.000000 4.251223 3 1 0 0.549746 0.000000 3.671823 4 1 0 -0.971313 0.000000 3.646532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.516000 0.000000 3 H 6.965543 0.963941 0.000000 4 H 6.965512 0.963940 1.521270 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3607742 0.6205105 0.6196233 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.1632765986 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 off. Nuclear repulsion after empirical dispersion term = 34.1626848109 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003293 -0.000000 -0.000643 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69719102 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009805 0.000000000 0.000602125 2 8 0.000011233 0.000000000 -0.000602844 3 1 -0.000001551 -0.000000000 0.000000578 4 1 0.000000124 -0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602844 RMS 0.000246001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466260 RMS 0.000200269 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 369 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7159D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03324 0.62676 R4 -0.02577 0.01397 0.04932 0.59867 A1 -0.00984 -0.00033 0.08587 0.00484 0.15542 A2 -0.02349 0.02396 -0.12110 0.00169 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14031 0.57498 0.68082 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65696974D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.20318 -0.00047 -0.00000 0.00000 0.00000 14.20318 R2 13.16297 -0.00014 0.00000 -0.00003 -0.00003 13.16294 R3 1.82158 -0.00009 -0.00000 -0.00000 -0.00000 1.82158 R4 1.82158 -0.00000 -0.00000 0.00000 0.00000 1.82158 A1 1.81865 0.00000 0.00000 0.00000 0.00000 1.81865 A2 2.12283 -0.00019 -0.00000 0.00002 0.00002 2.12285 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-8.939232D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.516 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9655 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.201 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6291 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843082 RMS(Int)= 0.00407350 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00407346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407346 Iteration 1 RMS(Cart)= 0.00190481 RMS(Int)= 0.00092100 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099836 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103511 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104426 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104637 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104685 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093813 0.000000 -3.272383 2 8 0 -0.218318 -0.000000 4.254587 3 1 0 0.548539 -0.000000 3.666960 4 1 0 -0.974415 0.000000 3.656675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.528000 0.000000 3 H 6.969010 0.966113 0.000000 4 H 6.984791 0.963941 1.522988 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4120157 0.6185287 0.6176453 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.1129149143 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 off. Nuclear repulsion after empirical dispersion term = 34.1123233115 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003487 0.000000 -0.011348 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69717290 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010532 0.000000000 0.000599066 2 8 0.001722887 0.000000000 -0.001812306 3 1 -0.001753630 -0.000000000 0.001266633 4 1 0.000041276 -0.000000000 -0.000053392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812306 RMS 0.000970220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056225 RMS 0.000838543 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 370 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03324 0.62676 R4 -0.02577 0.01397 0.04932 0.59867 A1 -0.00984 -0.00033 0.08587 0.00484 0.15542 A2 -0.02349 0.02396 -0.12110 0.00169 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14030 0.57490 0.68010 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99339859D-06 EMin= 6.63551815D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824984 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.22586 -0.00077 0.00000 0.00000 -0.00000 14.22586 R2 13.16952 0.00017 0.00000 0.01607 0.01607 13.18559 R3 1.82569 -0.00206 0.00000 -0.00411 -0.00411 1.82158 R4 1.82158 0.00000 0.00000 -0.00001 -0.00001 1.82158 A1 1.81865 -0.00012 0.00000 0.00007 0.00007 1.81872 A2 2.13233 0.00024 0.00000 -0.00938 -0.00937 2.12296 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014914 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.494270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095662 0.000000 -3.272753 2 8 0 -0.220685 0.000000 4.254208 3 1 0 0.549718 -0.000000 3.674852 4 1 0 -0.971378 -0.000000 3.649531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.528000 0.000000 3 H 6.977516 0.963937 0.000000 4 H 6.977457 0.963936 1.521306 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3399746 0.6185173 0.6176358 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.1227589418 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 off. Nuclear repulsion after empirical dispersion term = 34.1221673458 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003292 0.000000 -0.000643 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69717740 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009748 -0.000000000 0.000598804 2 8 0.000011224 -0.000000000 -0.000599544 3 1 -0.000001624 0.000000000 0.000000596 4 1 0.000000148 0.000000000 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599544 RMS 0.000244650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463694 RMS 0.000199166 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 370 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7168D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03324 0.62684 R4 -0.02577 0.01397 0.04932 0.59867 A1 -0.00983 -0.00033 0.08589 0.00484 0.15543 A2 -0.02349 0.02396 -0.12109 0.00169 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14031 0.57500 0.68088 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65754915D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.22586 -0.00046 -0.00000 0.00000 0.00000 14.22586 R2 13.18559 -0.00013 0.00000 -0.00003 -0.00003 13.18556 R3 1.82158 -0.00008 -0.00000 -0.00000 -0.00000 1.82158 R4 1.82158 -0.00000 -0.00000 0.00000 0.00000 1.82158 A1 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A2 2.12296 -0.00019 -0.00000 0.00002 0.00002 2.12298 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.822530D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.528 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9775 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.205 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6367 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843135 RMS(Int)= 0.00407343 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00407339 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407339 Iteration 1 RMS(Cart)= 0.00190487 RMS(Int)= 0.00092095 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099831 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103506 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104420 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104631 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104679 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093667 0.000000 -3.281397 2 8 0 -0.218373 0.000000 4.257572 3 1 0 0.548511 -0.000000 3.669986 4 1 0 -0.974479 -0.000000 3.659676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.540000 0.000000 3 H 6.980982 0.966110 0.000000 4 H 6.996737 0.963938 1.523025 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3912966 0.6165451 0.6156672 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.0725278978 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 off. Nuclear repulsion after empirical dispersion term = 34.0719364844 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003485 -0.000000 -0.011349 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69715936 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010483 -0.000000000 0.000595810 2 8 0.001722890 -0.000000000 -0.001808778 3 1 -0.001753662 0.000000000 0.001266472 4 1 0.000041256 0.000000000 -0.000053505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808778 RMS 0.000969492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055716 RMS 0.000838096 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 371 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03324 0.62684 R4 -0.02577 0.01397 0.04932 0.59867 A1 -0.00983 -0.00033 0.08589 0.00484 0.15543 A2 -0.02349 0.02396 -0.12109 0.00169 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14030 0.57492 0.68016 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99270078D-06 EMin= 6.63609782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825122 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.24853 -0.00077 0.00000 0.00000 -0.00000 14.24853 R2 13.19214 0.00017 0.00000 0.01607 0.01608 13.20822 R3 1.82568 -0.00206 0.00000 -0.00411 -0.00411 1.82157 R4 1.82158 0.00000 0.00000 -0.00001 -0.00001 1.82157 A1 1.81873 -0.00012 0.00000 0.00007 0.00007 1.81879 A2 2.13246 0.00024 0.00000 -0.00938 -0.00937 2.12309 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014917 0.001800 NO RMS Displacement 0.008246 0.001200 NO Predicted change in Energy=-4.493934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095513 -0.000000 -3.281766 2 8 0 -0.220742 -0.000000 4.257193 3 1 0 0.549690 0.000000 3.677880 4 1 0 -0.971442 0.000000 3.652531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.540000 0.000000 3 H 6.989489 0.963934 0.000000 4 H 6.989402 0.963933 1.521342 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3193607 0.6165338 0.6156578 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.0823722300 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 off. Nuclear repulsion after empirical dispersion term = 34.0817808232 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003290 -0.000000 -0.000643 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69716386 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009694 0.000000000 0.000595554 2 8 0.000011220 0.000000000 -0.000596315 3 1 -0.000001701 -0.000000000 0.000000616 4 1 0.000000175 -0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596315 RMS 0.000243327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461182 RMS 0.000198087 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 371 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7172D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62688 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00983 -0.00034 0.08591 0.00484 0.15543 A2 -0.02349 0.02396 -0.12108 0.00169 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57501 0.68091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65845394D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.24853 -0.00046 -0.00000 0.00000 0.00000 14.24853 R2 13.20822 -0.00013 0.00000 -0.00003 -0.00003 13.20819 R3 1.82157 -0.00008 -0.00000 -0.00000 -0.00000 1.82157 R4 1.82157 -0.00000 -0.00000 0.00000 0.00000 1.82157 A1 1.81879 -0.00000 0.00000 0.00000 0.00000 1.81879 A2 2.12309 -0.00019 -0.00000 0.00002 0.00002 2.12312 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.697256D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.54 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9895 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.209 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6442 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843187 RMS(Int)= 0.00407337 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00407333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407333 Iteration 1 RMS(Cart)= 0.00190493 RMS(Int)= 0.00092091 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099826 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103501 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104415 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104626 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104674 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093520 0.000000 -3.290410 2 8 0 -0.218428 -0.000000 4.260557 3 1 0 0.548483 -0.000000 3.673013 4 1 0 -0.974542 0.000000 3.662678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.552000 0.000000 3 H 6.992955 0.966106 0.000000 4 H 7.008682 0.963934 1.523061 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3707670 0.6145710 0.6136987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.0322712094 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 off. Nuclear repulsion after empirical dispersion term = 34.0316799829 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003483 0.000000 -0.011349 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69714589 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010437 0.000000000 0.000592627 2 8 0.001722897 0.000000000 -0.001805321 3 1 -0.001753698 -0.000000000 0.001266312 4 1 0.000041237 -0.000000000 -0.000053618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805321 RMS 0.000968782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055220 RMS 0.000837660 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 372 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62688 R4 -0.02578 0.01397 0.04931 0.59867 A1 -0.00983 -0.00034 0.08591 0.00484 0.15543 A2 -0.02349 0.02396 -0.12108 0.00169 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14030 0.57493 0.68019 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99199907D-06 EMin= 6.63700145D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825173 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.27121 -0.00077 0.00000 0.00000 -0.00000 14.27121 R2 13.21477 0.00017 0.00000 0.01607 0.01608 13.23085 R3 1.82568 -0.00206 0.00000 -0.00411 -0.00411 1.82157 R4 1.82157 0.00000 0.00000 -0.00001 -0.00001 1.82156 A1 1.81880 -0.00012 0.00000 0.00006 0.00006 1.81886 A2 2.13260 0.00024 0.00000 -0.00938 -0.00937 2.12322 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014918 0.001800 NO RMS Displacement 0.008246 0.001200 NO Predicted change in Energy=-4.493597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095364 0.000000 -3.290779 2 8 0 -0.220798 0.000000 4.260179 3 1 0 0.549661 -0.000000 3.680907 4 1 0 -0.971506 -0.000000 3.655532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.552000 0.000000 3 H 7.001462 0.963931 0.000000 4 H 7.001347 0.963930 1.521378 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2989468 0.6145597 0.6136893 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.0421158770 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 off. Nuclear repulsion after empirical dispersion term = 34.0415246572 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003288 0.000000 -0.000642 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69715039 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009642 -0.000000000 0.000592376 2 8 0.000011217 -0.000000000 -0.000593157 3 1 -0.000001776 0.000000000 0.000000635 4 1 0.000000201 0.000000000 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593157 RMS 0.000242034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458727 RMS 0.000197031 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 372 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7171D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62689 R4 -0.02578 0.01397 0.04930 0.59867 A1 -0.00983 -0.00034 0.08592 0.00484 0.15543 A2 -0.02349 0.02396 -0.12107 0.00169 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57502 0.68091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65966398D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.27121 -0.00046 -0.00000 0.00000 0.00000 14.27121 R2 13.23085 -0.00013 0.00000 -0.00004 -0.00003 13.23081 R3 1.82157 -0.00008 -0.00000 -0.00000 -0.00000 1.82156 R4 1.82156 -0.00000 -0.00000 0.00000 0.00000 1.82156 A1 1.81886 -0.00000 0.00000 0.00000 0.00000 1.81886 A2 2.12322 -0.00019 -0.00000 0.00002 0.00002 2.12325 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.571487D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.552 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0015 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.213 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6518 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843240 RMS(Int)= 0.00407330 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00407326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407326 Iteration 1 RMS(Cart)= 0.00190499 RMS(Int)= 0.00092087 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099821 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103496 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104410 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104620 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104668 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093374 0.000000 -3.299423 2 8 0 -0.218482 0.000000 4.263543 3 1 0 0.548455 -0.000000 3.676038 4 1 0 -0.974606 -0.000000 3.665680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.564000 0.000000 3 H 7.004927 0.966103 0.000000 4 H 7.020629 0.963931 1.523096 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3504423 0.6126064 0.6117396 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.9921442364 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 off. Nuclear repulsion after empirical dispersion term = 33.9915531946 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003481 -0.000000 -0.011349 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69713249 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010393 -0.000000000 0.000589517 2 8 0.001722905 -0.000000000 -0.001801941 3 1 -0.001753732 0.000000000 0.001266154 4 1 0.000041219 0.000000000 -0.000053731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801941 RMS 0.000968088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054736 RMS 0.000837236 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 373 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62689 R4 -0.02578 0.01397 0.04930 0.59867 A1 -0.00983 -0.00034 0.08592 0.00484 0.15543 A2 -0.02349 0.02396 -0.12107 0.00169 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57494 0.68018 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99131102D-06 EMin= 6.63820920D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825145 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.29389 -0.00076 0.00000 0.00000 -0.00000 14.29389 R2 13.23739 0.00017 0.00000 0.01607 0.01607 13.25347 R3 1.82567 -0.00205 0.00000 -0.00411 -0.00411 1.82156 R4 1.82157 0.00000 0.00000 -0.00001 -0.00001 1.82156 A1 1.81886 -0.00012 0.00000 0.00006 0.00006 1.81893 A2 2.13273 0.00024 0.00000 -0.00938 -0.00937 2.12336 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014918 0.001800 NO RMS Displacement 0.008246 0.001200 NO Predicted change in Energy=-4.493266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095214 -0.000000 -3.299792 2 8 0 -0.220854 -0.000000 4.263164 3 1 0 0.549631 0.000000 3.683932 4 1 0 -0.971571 0.000000 3.658533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.564000 0.000000 3 H 7.013432 0.963928 0.000000 4 H 7.013294 0.963927 1.521414 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2787422 0.6125951 0.6117302 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 34.0019892813 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 off. Nuclear repulsion after empirical dispersion term = 34.0013982460 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003285 -0.000000 -0.000642 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69713699 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009592 0.000000000 0.000589270 2 8 0.000011209 0.000000000 -0.000590070 3 1 -0.000001842 -0.000000000 0.000000652 4 1 0.000000225 -0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590070 RMS 0.000240770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456328 RMS 0.000196000 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 373 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7164D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62686 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02349 0.02395 -0.12104 0.00169 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57502 0.68087 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66112963D-03 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.29389 -0.00046 -0.00000 0.00000 0.00000 14.29389 R2 13.25347 -0.00013 0.00000 -0.00004 -0.00003 13.25343 R3 1.82156 -0.00008 -0.00000 -0.00000 -0.00000 1.82156 R4 1.82156 -0.00000 -0.00000 0.00000 0.00000 1.82156 A1 1.81893 -0.00000 0.00000 0.00000 0.00000 1.81893 A2 2.12336 -0.00019 -0.00000 0.00003 0.00002 2.12338 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.454410D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.564 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0134 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2169 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6595 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843292 RMS(Int)= 0.00407324 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00407320 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407320 Iteration 1 RMS(Cart)= 0.00190505 RMS(Int)= 0.00092082 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099817 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103491 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104405 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104615 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104663 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093227 0.000000 -3.308435 2 8 0 -0.218536 -0.000000 4.266528 3 1 0 0.548426 0.000000 3.679062 4 1 0 -0.974670 0.000000 3.668683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.576000 0.000000 3 H 7.016897 0.966099 0.000000 4 H 7.032576 0.963928 1.523132 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3303355 0.6106511 0.6097898 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.9521463728 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 off. Nuclear repulsion after empirical dispersion term = 33.9515555134 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003479 0.000000 -0.011349 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69711916 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010351 0.000000000 0.000586481 2 8 0.001722913 0.000000000 -0.001798640 3 1 -0.001753760 -0.000000000 0.001266001 4 1 0.000041199 -0.000000000 -0.000053842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798640 RMS 0.000967412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054259 RMS 0.000836822 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 374 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62686 R4 -0.02578 0.01397 0.04929 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02349 0.02395 -0.12104 0.00169 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57494 0.68015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99065388D-06 EMin= 6.63967182D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825054 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.31656 -0.00076 0.00000 0.00000 -0.00000 14.31656 R2 13.26001 0.00017 0.00000 0.01607 0.01607 13.27608 R3 1.82566 -0.00205 0.00000 -0.00411 -0.00411 1.82155 R4 1.82156 0.00000 0.00000 -0.00001 -0.00001 1.82155 A1 1.81893 -0.00012 0.00000 0.00006 0.00006 1.81900 A2 2.13286 0.00024 0.00000 -0.00938 -0.00937 2.12350 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014917 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.492952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.095064 0.000000 -3.308805 2 8 0 -0.220908 0.000000 4.266150 3 1 0 0.549601 -0.000000 3.686956 4 1 0 -0.971636 -0.000000 3.661537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.576000 0.000000 3 H 7.025401 0.963924 0.000000 4 H 7.025243 0.963923 1.521449 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2587554 0.6106400 0.6097805 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.9619918493 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 off. Nuclear repulsion after empirical dispersion term = 33.9614009963 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003282 0.000000 -0.000641 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69712366 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009546 -0.000000000 0.000586238 2 8 0.000011195 -0.000000000 -0.000587052 3 1 -0.000001895 0.000000000 0.000000666 4 1 0.000000246 0.000000000 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587052 RMS 0.000239535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453986 RMS 0.000194993 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 374 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7153D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03323 0.62681 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02348 0.02395 -0.12102 0.00170 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57502 0.68081 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66278130D-03 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.31656 -0.00045 -0.00000 0.00000 0.00000 14.31657 R2 13.27608 -0.00013 0.00000 -0.00004 -0.00004 13.27605 R3 1.82155 -0.00008 -0.00000 -0.00000 -0.00000 1.82155 R4 1.82155 -0.00000 -0.00000 0.00000 0.00000 1.82155 A1 1.81900 -0.00000 0.00000 0.00000 0.00000 1.81900 A2 2.12350 -0.00019 -0.00000 0.00003 0.00003 2.12352 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.353739D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.576 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0254 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2208 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6673 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843343 RMS(Int)= 0.00407318 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00407314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407314 Iteration 1 RMS(Cart)= 0.00190512 RMS(Int)= 0.00092078 Iteration 2 RMS(Cart)= 0.00043067 RMS(Int)= 0.00099812 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103486 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104400 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104610 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104658 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093079 0.000000 -3.317448 2 8 0 -0.218590 0.000000 4.269514 3 1 0 0.548396 -0.000000 3.682084 4 1 0 -0.974735 -0.000000 3.671688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.588000 0.000000 3 H 7.028865 0.966096 0.000000 4 H 7.044526 0.963925 1.523167 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3104557 0.6087052 0.6078494 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.9122770124 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 off. Nuclear repulsion after empirical dispersion term = 33.9116863331 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003477 -0.000000 -0.011349 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69710590 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010312 -0.000000000 0.000583518 2 8 0.001722917 -0.000000000 -0.001795419 3 1 -0.001753779 0.000000000 0.001265854 4 1 0.000041173 0.000000000 -0.000053953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795419 RMS 0.000966752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053788 RMS 0.000836416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 375 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02446 R3 0.10616 -0.03323 0.62681 R4 -0.02578 0.01398 0.04927 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02348 0.02395 -0.12102 0.00170 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57494 0.68009 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99003279D-06 EMin= 6.64132014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824918 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.33924 -0.00076 0.00000 0.00000 -0.00000 14.33924 R2 13.28263 0.00017 0.00000 0.01606 0.01607 13.29870 R3 1.82566 -0.00205 0.00000 -0.00411 -0.00411 1.82155 R4 1.82155 0.00000 0.00000 -0.00001 -0.00001 1.82155 A1 1.81900 -0.00012 0.00000 0.00006 0.00006 1.81906 A2 2.13300 0.00024 0.00000 -0.00937 -0.00937 2.12363 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014915 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.492656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094913 -0.000000 -3.317817 2 8 0 -0.220962 -0.000000 4.269136 3 1 0 0.549570 0.000000 3.689977 4 1 0 -0.971701 0.000000 3.664542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.588000 0.000000 3 H 7.037367 0.963921 0.000000 4 H 7.037194 0.963920 1.521484 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2389903 0.6086941 0.6078401 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.9221229765 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 off. Nuclear repulsion after empirical dispersion term = 33.9215323036 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003279 -0.000000 -0.000641 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69711040 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009502 0.000000000 0.000583280 2 8 0.000011171 0.000000000 -0.000584103 3 1 -0.000001930 -0.000000000 0.000000675 4 1 0.000000262 -0.000000000 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584103 RMS 0.000238330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451701 RMS 0.000194011 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 375 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7140D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03323 0.62674 R4 -0.02578 0.01398 0.04925 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02348 0.02395 -0.12099 0.00170 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14030 0.57502 0.68074 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66453682D-03 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.33924 -0.00045 -0.00000 0.00000 0.00000 14.33924 R2 13.29870 -0.00013 0.00000 -0.00004 -0.00004 13.29866 R3 1.82155 -0.00008 -0.00000 -0.00000 -0.00000 1.82155 R4 1.82155 -0.00000 -0.00000 0.00000 0.00000 1.82155 A1 1.81906 -0.00000 0.00000 0.00000 0.00000 1.81907 A2 2.12363 -0.00019 -0.00000 0.00003 0.00003 2.12366 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.275101D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.588 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0374 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2246 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6753 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843394 RMS(Int)= 0.00407313 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00407309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407309 Iteration 1 RMS(Cart)= 0.00190518 RMS(Int)= 0.00092075 Iteration 2 RMS(Cart)= 0.00043068 RMS(Int)= 0.00099808 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103481 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104395 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104606 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104654 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092931 0.000000 -3.326461 2 8 0 -0.218642 -0.000000 4.272500 3 1 0 0.548366 0.000000 3.685104 4 1 0 -0.974800 0.000000 3.674695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.600000 0.000000 3 H 7.040831 0.966092 0.000000 4 H 7.056477 0.963922 1.523201 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2908071 0.6067686 0.6059182 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.8725355471 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 off. Nuclear repulsion after empirical dispersion term = 33.8719450457 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003475 0.000000 -0.011350 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69709270 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010274 0.000000000 0.000580628 2 8 0.001722917 0.000000000 -0.001792279 3 1 -0.001753786 -0.000000000 0.001265712 4 1 0.000041143 -0.000000000 -0.000054061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792279 RMS 0.000966107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053320 RMS 0.000836019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 376 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03323 0.62674 R4 -0.02578 0.01398 0.04925 0.59867 A1 -0.00983 -0.00034 0.08592 0.00483 0.15543 A2 -0.02348 0.02395 -0.12099 0.00170 -0.02405 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57494 0.68002 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98944549D-06 EMin= 6.64307236D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824758 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.36192 -0.00076 0.00000 0.00000 -0.00000 14.36192 R2 13.30524 0.00017 0.00000 0.01606 0.01606 13.32130 R3 1.82565 -0.00205 0.00000 -0.00411 -0.00411 1.82154 R4 1.82155 0.00000 0.00000 -0.00001 -0.00001 1.82154 A1 1.81907 -0.00012 0.00000 0.00006 0.00006 1.81913 A2 2.13314 0.00024 0.00000 -0.00937 -0.00936 2.12378 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014913 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-4.492376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094762 0.000000 -3.326829 2 8 0 -0.221015 0.000000 4.272122 3 1 0 0.549537 -0.000000 3.692996 4 1 0 -0.971768 -0.000000 3.667550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.600000 0.000000 3 H 7.049331 0.963918 0.000000 4 H 7.049148 0.963917 1.521518 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2194474 0.6067576 0.6059090 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.8823820514 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 off. Nuclear repulsion after empirical dispersion term = 33.8817915563 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003276 0.000000 -0.000640 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69709720 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009461 -0.000000000 0.000580394 2 8 0.000011137 -0.000000000 -0.000581222 3 1 -0.000001948 0.000000000 0.000000681 4 1 0.000000272 0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581222 RMS 0.000237152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449472 RMS 0.000193053 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 376 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7125D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03323 0.62667 R4 -0.02579 0.01398 0.04923 0.59867 A1 -0.00983 -0.00034 0.08591 0.00483 0.15543 A2 -0.02347 0.02395 -0.12096 0.00170 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57502 0.68066 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66630924D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.36192 -0.00045 -0.00000 0.00000 0.00000 14.36192 R2 13.32130 -0.00013 0.00000 -0.00004 -0.00004 13.32127 R3 1.82154 -0.00008 -0.00000 -0.00000 -0.00000 1.82154 R4 1.82154 -0.00000 -0.00000 0.00000 0.00000 1.82154 A1 1.81913 -0.00000 0.00000 0.00000 0.00000 1.81913 A2 2.12378 -0.00019 -0.00000 0.00003 0.00003 2.12380 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.221993D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.6 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0493 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2284 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6834 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843444 RMS(Int)= 0.00407308 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00407304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407304 Iteration 1 RMS(Cart)= 0.00190525 RMS(Int)= 0.00092071 Iteration 2 RMS(Cart)= 0.00043068 RMS(Int)= 0.00099804 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103477 Iteration 4 RMS(Cart)= 0.00002203 RMS(Int)= 0.00104391 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104601 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104649 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092782 0.000000 -3.335473 2 8 0 -0.218694 0.000000 4.275486 3 1 0 0.548334 -0.000000 3.688122 4 1 0 -0.974865 -0.000000 3.677704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.612000 0.000000 3 H 7.052795 0.966089 0.000000 4 H 7.068431 0.963918 1.523235 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2713899 0.6048413 0.6039962 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.8329213680 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 off. Nuclear repulsion after empirical dispersion term = 33.8323310423 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003473 -0.000000 -0.011350 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69707957 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010240 -0.000000000 0.000577809 2 8 0.001722913 -0.000000000 -0.001789219 3 1 -0.001753779 0.000000000 0.001265577 4 1 0.000041106 0.000000000 -0.000054167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789219 RMS 0.000965477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052855 RMS 0.000835628 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 377 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03323 0.62667 R4 -0.02579 0.01398 0.04923 0.59867 A1 -0.00983 -0.00034 0.08591 0.00483 0.15543 A2 -0.02347 0.02395 -0.12096 0.00170 -0.02405 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14029 0.57494 0.67994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98888300D-06 EMin= 6.64484190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824591 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.38460 -0.00075 0.00000 0.00000 -0.00000 14.38460 R2 13.32785 0.00018 0.00000 0.01605 0.01606 13.34391 R3 1.82564 -0.00205 0.00000 -0.00411 -0.00411 1.82154 R4 1.82154 0.00000 0.00000 -0.00001 -0.00001 1.82153 A1 1.81913 -0.00012 0.00000 0.00006 0.00006 1.81919 A2 2.13328 0.00024 0.00000 -0.00937 -0.00936 2.12392 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014911 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-4.492109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094610 -0.000000 -3.335842 2 8 0 -0.221067 -0.000000 4.275108 3 1 0 0.549504 0.000000 3.696012 4 1 0 -0.971835 0.000000 3.670560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.612000 0.000000 3 H 7.061292 0.963915 0.000000 4 H 7.061103 0.963914 1.521552 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2001236 0.6048303 0.6039870 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.8427684569 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 off. Nuclear repulsion after empirical dispersion term = 33.8421781374 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003273 -0.000000 -0.000640 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69708407 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009423 0.000000000 0.000577580 2 8 0.000011093 0.000000000 -0.000578409 3 1 -0.000001947 -0.000000000 0.000000682 4 1 0.000000277 -0.000000000 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578409 RMS 0.000236004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447299 RMS 0.000192119 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 377 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7110D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10612 -0.03323 0.62659 R4 -0.02579 0.01399 0.04921 0.59867 A1 -0.00983 -0.00034 0.08590 0.00483 0.15543 A2 -0.02347 0.02394 -0.12093 0.00171 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57502 0.68058 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66801459D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.38460 -0.00045 -0.00000 0.00000 0.00000 14.38460 R2 13.34391 -0.00013 0.00000 -0.00004 -0.00004 13.34387 R3 1.82154 -0.00008 -0.00000 -0.00000 -0.00000 1.82153 R4 1.82153 -0.00000 -0.00000 0.00000 0.00000 1.82153 A1 1.81919 -0.00000 0.00000 0.00000 0.00000 1.81920 A2 2.12392 -0.00019 -0.00000 0.00003 0.00002 2.12395 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.193431D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.612 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0613 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2322 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6917 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843494 RMS(Int)= 0.00407303 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00407299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407299 Iteration 1 RMS(Cart)= 0.00190532 RMS(Int)= 0.00092068 Iteration 2 RMS(Cart)= 0.00043069 RMS(Int)= 0.00099800 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103473 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104387 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104597 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104645 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092633 0.000000 -3.344485 2 8 0 -0.218744 -0.000000 4.278472 3 1 0 0.548302 0.000000 3.691137 4 1 0 -0.974931 0.000000 3.680714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.624000 0.000000 3 H 7.064756 0.966086 0.000000 4 H 7.080387 0.963915 1.523269 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2522000 0.6029231 0.6020833 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.7934338644 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 off. Nuclear repulsion after empirical dispersion term = 33.7928437123 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003470 0.000000 -0.011350 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69706650 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010207 0.000000000 0.000575061 2 8 0.001722903 0.000000000 -0.001786238 3 1 -0.001753759 -0.000000000 0.001265446 4 1 0.000041063 -0.000000000 -0.000054269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786238 RMS 0.000964862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052392 RMS 0.000835245 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 378 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10612 -0.03323 0.62659 R4 -0.02579 0.01399 0.04921 0.59867 A1 -0.00983 -0.00034 0.08590 0.00483 0.15543 A2 -0.02347 0.02394 -0.12093 0.00171 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14029 0.57494 0.67986 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98833149D-06 EMin= 6.64654506D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824436 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.40727 -0.00075 0.00000 0.00000 -0.00000 14.40727 R2 13.35045 0.00018 0.00000 0.01605 0.01605 13.36651 R3 1.82564 -0.00205 0.00000 -0.00411 -0.00411 1.82153 R4 1.82154 0.00000 0.00000 -0.00001 -0.00001 1.82153 A1 1.81920 -0.00012 0.00000 0.00006 0.00006 1.81926 A2 2.13343 0.00024 0.00000 -0.00937 -0.00936 2.12407 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.008239 0.001200 NO Predicted change in Energy=-4.491846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094457 0.000000 -3.344854 2 8 0 -0.221118 0.000000 4.278094 3 1 0 0.549471 -0.000000 3.699027 4 1 0 -0.971902 -0.000000 3.673571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.624000 0.000000 3 H 7.073252 0.963912 0.000000 4 H 7.073061 0.963911 1.521585 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.1810130 0.6029121 0.6020742 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.8032815717 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 off. Nuclear repulsion after empirical dispersion term = 33.8026914257 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003269 0.000000 -0.000639 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69707100 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009387 -0.000000000 0.000574837 2 8 0.000011040 -0.000000000 -0.000575661 3 1 -0.000001930 0.000000000 0.000000680 4 1 0.000000277 0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575661 RMS 0.000234882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445180 RMS 0.000191208 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 378 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7095D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10611 -0.03323 0.62652 R4 -0.02579 0.01399 0.04919 0.59867 A1 -0.00984 -0.00034 0.08589 0.00483 0.15543 A2 -0.02347 0.02394 -0.12090 0.00171 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57502 0.68050 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66957810D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.40727 -0.00045 -0.00000 0.00000 0.00000 14.40727 R2 13.36651 -0.00013 0.00000 -0.00004 -0.00003 13.36647 R3 1.82153 -0.00008 -0.00000 -0.00000 -0.00000 1.82153 R4 1.82153 -0.00000 -0.00000 0.00000 0.00000 1.82153 A1 1.81926 -0.00000 0.00000 0.00000 0.00000 1.81926 A2 2.12407 -0.00019 -0.00000 0.00003 0.00002 2.12409 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.188056D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.624 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0733 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2359 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7002 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843544 RMS(Int)= 0.00407298 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00407294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407294 Iteration 1 RMS(Cart)= 0.00190539 RMS(Int)= 0.00092065 Iteration 2 RMS(Cart)= 0.00043069 RMS(Int)= 0.00099797 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103469 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104383 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104593 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104641 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092484 0.000000 -3.353497 2 8 0 -0.218794 0.000000 4.281458 3 1 0 0.548269 -0.000000 3.694151 4 1 0 -0.974998 -0.000000 3.683726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.636000 0.000000 3 H 7.076716 0.966083 0.000000 4 H 7.092344 0.963912 1.523303 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2332299 0.6010140 0.6001795 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.7540724251 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 off. Nuclear repulsion after empirical dispersion term = 33.7534824445 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003468 0.000000 -0.011350 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69705350 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010176 -0.000000000 0.000572381 2 8 0.001722888 -0.000000000 -0.001783333 3 1 -0.001753727 0.000000000 0.001265321 4 1 0.000041014 0.000000000 -0.000054368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783333 RMS 0.000964260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051932 RMS 0.000834869 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 379 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10611 -0.03323 0.62652 R4 -0.02579 0.01399 0.04919 0.59867 A1 -0.00984 -0.00034 0.08589 0.00483 0.15543 A2 -0.02347 0.02394 -0.12090 0.00171 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14029 0.57494 0.67978 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98777325D-06 EMin= 6.64810727D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824305 RMS(Int)= 0.00004107 Iteration 2 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.42995 -0.00075 0.00000 0.00000 -0.00000 14.42995 R2 13.37306 0.00018 0.00000 0.01605 0.01605 13.38911 R3 1.82563 -0.00205 0.00000 -0.00411 -0.00411 1.82152 R4 1.82153 0.00000 0.00000 -0.00001 -0.00001 1.82152 A1 1.81926 -0.00012 0.00000 0.00006 0.00006 1.81932 A2 2.13357 0.00024 0.00000 -0.00936 -0.00936 2.12422 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014907 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-4.491580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094305 0.000000 -3.353865 2 8 0 -0.221169 0.000000 4.281081 3 1 0 0.549436 -0.000000 3.702040 4 1 0 -0.971969 -0.000000 3.676583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.636000 0.000000 3 H 7.085210 0.963909 0.000000 4 H 7.085020 0.963908 1.521619 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1621073 0.6010031 0.6001704 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.7639207721 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 off. Nuclear repulsion after empirical dispersion term = 33.7633307975 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003266 0.000000 -0.000639 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69705800 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009354 -0.000000000 0.000572161 2 8 0.000010981 -0.000000000 -0.000572979 3 1 -0.000001900 0.000000000 0.000000675 4 1 0.000000273 0.000000000 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572979 RMS 0.000233789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443114 RMS 0.000190320 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 379 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7082D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03323 0.62646 R4 -0.02580 0.01399 0.04918 0.59867 A1 -0.00984 -0.00034 0.08588 0.00483 0.15543 A2 -0.02346 0.02394 -0.12088 0.00172 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57502 0.68044 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67093841D-03 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.42995 -0.00044 -0.00000 0.00000 0.00000 14.42995 R2 13.38911 -0.00013 0.00000 -0.00004 -0.00003 13.38907 R3 1.82152 -0.00008 -0.00000 -0.00000 -0.00000 1.82152 R4 1.82152 -0.00000 -0.00000 0.00000 0.00000 1.82152 A1 1.81932 -0.00000 0.00000 0.00000 0.00000 1.81933 A2 2.12422 -0.00018 -0.00000 0.00002 0.00002 2.12424 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.199636D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.636 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0852 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2396 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7087 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843593 RMS(Int)= 0.00407294 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00407289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407289 Iteration 1 RMS(Cart)= 0.00190546 RMS(Int)= 0.00092062 Iteration 2 RMS(Cart)= 0.00043070 RMS(Int)= 0.00099793 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103466 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104379 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104590 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104637 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092334 0.000000 -3.362509 2 8 0 -0.218844 0.000000 4.284444 3 1 0 0.548236 -0.000000 3.697164 4 1 0 -0.975064 -0.000000 3.686739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.648000 0.000000 3 H 7.088675 0.966079 0.000000 4 H 7.104302 0.963909 1.523336 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2144694 0.5991140 0.5982847 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.7148364405 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 off. Nuclear repulsion after empirical dispersion term = 33.7142466292 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003466 -0.000000 -0.011350 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69704055 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010146 -0.000000000 0.000569766 2 8 0.001722870 -0.000000000 -0.001780501 3 1 -0.001753685 0.000000000 0.001265198 4 1 0.000040961 0.000000000 -0.000054462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780501 RMS 0.000963673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051475 RMS 0.000834499 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 380 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03323 0.62646 R4 -0.02580 0.01399 0.04918 0.59867 A1 -0.00984 -0.00034 0.08588 0.00483 0.15543 A2 -0.02346 0.02394 -0.12088 0.00172 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14029 0.57494 0.67972 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98718838D-06 EMin= 6.64946726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824209 RMS(Int)= 0.00004106 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.45263 -0.00075 0.00000 0.00000 -0.00000 14.45263 R2 13.39565 0.00018 0.00000 0.01604 0.01605 13.41170 R3 1.82563 -0.00205 0.00000 -0.00411 -0.00411 1.82152 R4 1.82152 0.00000 0.00000 -0.00001 -0.00001 1.82152 A1 1.81933 -0.00012 0.00000 0.00006 0.00006 1.81939 A2 2.13372 0.00024 0.00000 -0.00936 -0.00935 2.12437 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014906 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-4.491300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.094152 0.000000 -3.362877 2 8 0 -0.221219 0.000000 4.284067 3 1 0 0.549401 -0.000000 3.705052 4 1 0 -0.972037 -0.000000 3.679596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.648000 0.000000 3 H 7.097167 0.963906 0.000000 4 H 7.096979 0.963905 1.521651 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.1433963 0.5991031 0.5982756 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.7246854352 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 off. Nuclear repulsion after empirical dispersion term = 33.7240956299 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003264 -0.000000 -0.000638 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69704505 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009323 -0.000000000 0.000569551 2 8 0.000010917 -0.000000000 -0.000570360 3 1 -0.000001861 0.000000000 0.000000668 4 1 0.000000267 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570360 RMS 0.000232721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441099 RMS 0.000189454 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 380 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7072D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62642 R4 -0.02580 0.01399 0.04916 0.59867 A1 -0.00984 -0.00033 0.08587 0.00483 0.15542 A2 -0.02346 0.02394 -0.12086 0.00172 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57502 0.68039 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67205050D-03 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.45263 -0.00044 -0.00000 0.00000 0.00000 14.45263 R2 13.41170 -0.00013 0.00000 -0.00003 -0.00003 13.41167 R3 1.82152 -0.00008 -0.00000 -0.00000 -0.00000 1.82152 R4 1.82152 -0.00000 -0.00000 0.00000 0.00000 1.82152 A1 1.81939 -0.00000 0.00000 0.00000 0.00000 1.81939 A2 2.12437 -0.00018 -0.00000 0.00002 0.00002 2.12439 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.225538D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.648 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0972 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2432 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7173 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843641 RMS(Int)= 0.00407289 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00407285 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407285 Iteration 1 RMS(Cart)= 0.00190553 RMS(Int)= 0.00092059 Iteration 2 RMS(Cart)= 0.00043071 RMS(Int)= 0.00099790 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103462 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104375 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104586 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104634 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092184 0.000000 -3.371521 2 8 0 -0.218893 0.000000 4.287431 3 1 0 0.548202 -0.000000 3.700175 4 1 0 -0.975131 -0.000000 3.689753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.660000 0.000000 3 H 7.100633 0.966076 0.000000 4 H 7.116262 0.963906 1.523368 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1959067 0.5972230 0.5963988 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.6757253023 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 off. Nuclear repulsion after empirical dispersion term = 33.6751356582 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003463 -0.000000 -0.011351 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69702766 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010118 -0.000000000 0.000567214 2 8 0.001722849 -0.000000000 -0.001777739 3 1 -0.001753635 0.000000000 0.001265077 4 1 0.000040904 0.000000000 -0.000054552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777739 RMS 0.000963098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051023 RMS 0.000834137 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 381 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62642 R4 -0.02580 0.01399 0.04916 0.59867 A1 -0.00984 -0.00033 0.08587 0.00483 0.15542 A2 -0.02346 0.02394 -0.12086 0.00172 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14029 0.57494 0.67967 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98655696D-06 EMin= 6.65058007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824154 RMS(Int)= 0.00004106 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.47530 -0.00075 0.00000 0.00000 -0.00000 14.47530 R2 13.41825 0.00018 0.00000 0.01604 0.01605 13.43430 R3 1.82562 -0.00205 0.00000 -0.00411 -0.00411 1.82151 R4 1.82152 0.00000 0.00000 -0.00001 -0.00001 1.82151 A1 1.81939 -0.00012 0.00000 0.00006 0.00006 1.81945 A2 2.13387 0.00024 0.00000 -0.00936 -0.00935 2.12452 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014905 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.490995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093999 -0.000000 -3.371889 2 8 0 -0.221269 -0.000000 4.287054 3 1 0 0.549366 0.000000 3.708063 4 1 0 -0.972105 0.000000 3.682610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.660000 0.000000 3 H 7.109123 0.963903 0.000000 4 H 7.108939 0.963902 1.521684 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group C1[X(BrH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1248691 0.5972122 0.5963898 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.6855749410 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 off. Nuclear repulsion after empirical dispersion term = 33.6849853028 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003261 -0.000000 -0.000638 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69703216 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009293 0.000000000 0.000567004 2 8 0.000010850 0.000000000 -0.000567802 3 1 -0.000001815 -0.000000000 0.000000660 4 1 0.000000258 -0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567802 RMS 0.000231679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439133 RMS 0.000188609 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 381 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7064D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62639 R4 -0.02580 0.01400 0.04915 0.59867 A1 -0.00984 -0.00033 0.08586 0.00483 0.15542 A2 -0.02346 0.02394 -0.12085 0.00172 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57503 0.68036 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67288670D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.47530 -0.00044 -0.00000 0.00000 0.00000 14.47530 R2 13.43430 -0.00013 0.00000 -0.00003 -0.00003 13.43427 R3 1.82151 -0.00008 -0.00000 -0.00000 -0.00000 1.82151 R4 1.82151 -0.00000 -0.00000 0.00000 0.00000 1.82151 A1 1.81945 -0.00000 0.00000 0.00000 0.00000 1.81945 A2 2.12452 -0.00018 -0.00000 0.00002 0.00002 2.12454 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-8.259347D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.66 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1091 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2468 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7258 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843690 RMS(Int)= 0.00407285 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00407281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407281 Iteration 1 RMS(Cart)= 0.00190560 RMS(Int)= 0.00092056 Iteration 2 RMS(Cart)= 0.00043071 RMS(Int)= 0.00099787 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103459 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104372 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104582 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104630 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092034 -0.000000 -3.380533 2 8 0 -0.218942 -0.000000 4.290418 3 1 0 0.548167 0.000000 3.703187 4 1 0 -0.975198 0.000000 3.692766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.672000 0.000000 3 H 7.112590 0.966073 0.000000 4 H 7.128221 0.963903 1.523401 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1775288 0.5953409 0.5945219 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.6367384056 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 off. Nuclear repulsion after empirical dispersion term = 33.6361489267 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003461 0.000000 -0.011351 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69701483 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010091 0.000000000 0.000564722 2 8 0.001722826 0.000000000 -0.001775041 3 1 -0.001753580 -0.000000000 0.001264956 4 1 0.000040845 -0.000000000 -0.000054637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775041 RMS 0.000962537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050576 RMS 0.000833781 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 382 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62639 R4 -0.02580 0.01400 0.04915 0.59867 A1 -0.00984 -0.00033 0.08586 0.00483 0.15542 A2 -0.02346 0.02394 -0.12085 0.00172 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14029 0.57494 0.67964 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98586021D-06 EMin= 6.65141796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824139 RMS(Int)= 0.00004107 Iteration 2 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.49798 -0.00074 0.00000 0.00000 -0.00000 14.49798 R2 13.44085 0.00018 0.00000 0.01604 0.01604 13.45689 R3 1.82561 -0.00205 0.00000 -0.00411 -0.00411 1.82151 R4 1.82151 0.00000 0.00000 -0.00001 -0.00001 1.82151 A1 1.81945 -0.00012 0.00000 0.00006 0.00006 1.81951 A2 2.13402 0.00025 0.00000 -0.00936 -0.00935 2.12467 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014906 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.490657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093846 -0.000000 -3.380900 2 8 0 -0.221319 -0.000000 4.290041 3 1 0 0.549331 0.000000 3.711074 4 1 0 -0.972173 0.000000 3.685623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.672000 0.000000 3 H 7.121080 0.963900 0.000000 4 H 7.120899 0.963899 1.521716 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.1065139 0.5953301 0.5945129 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.6465886742 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 off. Nuclear repulsion after empirical dispersion term = 33.6459992011 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003258 -0.000000 -0.000638 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69701933 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009265 0.000000000 0.000564516 2 8 0.000010784 0.000000000 -0.000565304 3 1 -0.000001768 -0.000000000 0.000000652 4 1 0.000000250 -0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565304 RMS 0.000230661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437212 RMS 0.000187784 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 382 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7058D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62639 R4 -0.02580 0.01400 0.04913 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57504 0.68034 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67343613D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.49798 -0.00044 -0.00000 0.00000 0.00000 14.49798 R2 13.45689 -0.00013 0.00000 -0.00003 -0.00003 13.45686 R3 1.82151 -0.00008 -0.00000 -0.00000 -0.00000 1.82151 R4 1.82151 -0.00000 -0.00000 0.00000 0.00000 1.82151 A1 1.81951 -0.00000 0.00000 0.00000 0.00000 1.81952 A2 2.12467 -0.00018 -0.00000 0.00002 0.00002 2.12469 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.296080D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.672 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1211 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2504 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7344 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843738 RMS(Int)= 0.00407281 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00407277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407277 Iteration 1 RMS(Cart)= 0.00190567 RMS(Int)= 0.00092053 Iteration 2 RMS(Cart)= 0.00043072 RMS(Int)= 0.00099784 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103455 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104368 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104579 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104627 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091884 0.000000 -3.389544 2 8 0 -0.218991 -0.000000 4.293404 3 1 0 0.548133 0.000000 3.706198 4 1 0 -0.975264 0.000000 3.695780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.684000 0.000000 3 H 7.124547 0.966070 0.000000 4 H 7.140181 0.963900 1.523433 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1593225 0.5934677 0.5926538 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.5978751499 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 off. Nuclear repulsion after empirical dispersion term = 33.5972858342 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003458 0.000000 -0.011351 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69700206 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010065 0.000000000 0.000562285 2 8 0.001722802 0.000000000 -0.001772403 3 1 -0.001753522 -0.000000000 0.001264834 4 1 0.000040785 -0.000000000 -0.000054717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772403 RMS 0.000961987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050135 RMS 0.000833432 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 383 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62639 R4 -0.02580 0.01400 0.04913 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57495 0.67962 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98508189D-06 EMin= 6.65196997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824165 RMS(Int)= 0.00004107 Iteration 2 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.52066 -0.00074 0.00000 0.00000 -0.00000 14.52066 R2 13.46344 0.00018 0.00000 0.01604 0.01604 13.47949 R3 1.82561 -0.00205 0.00000 -0.00411 -0.00411 1.82150 R4 1.82151 0.00000 0.00000 -0.00001 -0.00001 1.82150 A1 1.81952 -0.00012 0.00000 0.00006 0.00006 1.81957 A2 2.13417 0.00025 0.00000 -0.00936 -0.00935 2.12482 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014907 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.490278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093693 0.000000 -3.389911 2 8 0 -0.221369 0.000000 4.293028 3 1 0 0.549295 -0.000000 3.714086 4 1 0 -0.972240 0.000000 3.688636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.684000 0.000000 3 H 7.133037 0.963897 0.000000 4 H 7.132859 0.963896 1.521748 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0883196 0.5934570 0.5926449 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.6077260267 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 off. Nuclear repulsion after empirical dispersion term = 33.6071367167 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003256 0.000000 -0.000637 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69700655 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009239 -0.000000000 0.000562084 2 8 0.000010720 -0.000000000 -0.000562863 3 1 -0.000001722 0.000000000 0.000000644 4 1 0.000000242 0.000000000 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562863 RMS 0.000229666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435335 RMS 0.000186977 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 383 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7056D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62641 R4 -0.02580 0.01400 0.04913 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57505 0.68035 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67370331D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.52066 -0.00044 -0.00000 0.00000 0.00000 14.52066 R2 13.47949 -0.00013 0.00000 -0.00003 -0.00003 13.47946 R3 1.82150 -0.00008 -0.00000 -0.00000 -0.00000 1.82150 R4 1.82150 -0.00000 -0.00000 0.00000 0.00000 1.82150 A1 1.81957 -0.00000 0.00000 0.00000 0.00000 1.81958 A2 2.12482 -0.00018 -0.00000 0.00002 0.00002 2.12483 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.331493D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.684 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.133 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2539 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.743 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843786 RMS(Int)= 0.00407277 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00407272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407272 Iteration 1 RMS(Cart)= 0.00190574 RMS(Int)= 0.00092050 Iteration 2 RMS(Cart)= 0.00043073 RMS(Int)= 0.00099781 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103452 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104365 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104575 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104623 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091734 0.000000 -3.398556 2 8 0 -0.219040 -0.000000 4.296391 3 1 0 0.548098 -0.000000 3.709209 4 1 0 -0.975331 0.000000 3.698793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.696000 0.000000 3 H 7.136505 0.966067 0.000000 4 H 7.152140 0.963898 1.523465 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1412747 0.5916033 0.5907945 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.5591349398 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 off. Nuclear repulsion after empirical dispersion term = 33.5585457854 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003456 -0.000000 -0.011351 Rot= 1.000000 -0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69698934 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010040 0.000000000 0.000559901 2 8 0.001722779 -0.000000000 -0.001769821 3 1 -0.001753464 0.000000000 0.001264711 4 1 0.000040724 -0.000000000 -0.000054790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769821 RMS 0.000961449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049702 RMS 0.000833089 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 384 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10609 -0.03324 0.62641 R4 -0.02580 0.01400 0.04913 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57496 0.67963 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98420883D-06 EMin= 6.65224044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824225 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.54333 -0.00074 0.00000 0.00000 -0.00000 14.54333 R2 13.48604 0.00018 0.00000 0.01604 0.01604 13.50208 R3 1.82560 -0.00205 0.00000 -0.00411 -0.00411 1.82150 R4 1.82150 0.00000 0.00000 -0.00001 -0.00001 1.82149 A1 1.81958 -0.00012 0.00000 0.00006 0.00006 1.81964 A2 2.13432 0.00025 0.00000 -0.00936 -0.00935 2.12496 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014908 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-4.489851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093540 0.000000 -3.398923 2 8 0 -0.221420 -0.000000 4.296015 3 1 0 0.549260 0.000000 3.717098 4 1 0 -0.972307 0.000000 3.691648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.696000 0.000000 3 H 7.144994 0.963894 0.000000 4 H 7.144818 0.963893 1.521780 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0702748 0.5915927 0.5907856 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.5689863977 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 off. Nuclear repulsion after empirical dispersion term = 33.5683972489 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003254 -0.000000 -0.000637 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69699383 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009214 0.000000000 0.000559705 2 8 0.000010659 0.000000000 -0.000560475 3 1 -0.000001681 -0.000000000 0.000000638 4 1 0.000000235 -0.000000000 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560475 RMS 0.000228692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433499 RMS 0.000186187 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 384 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7055D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03324 0.62645 R4 -0.02581 0.01400 0.04912 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57506 0.68038 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67370509D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.54333 -0.00043 -0.00000 0.00000 0.00000 14.54333 R2 13.50208 -0.00013 0.00000 -0.00003 -0.00003 13.50206 R3 1.82150 -0.00008 -0.00000 -0.00000 -0.00000 1.82150 R4 1.82149 -0.00000 -0.00000 0.00000 0.00000 1.82149 A1 1.81964 -0.00000 0.00000 0.00000 0.00000 1.81964 A2 2.12496 -0.00018 -0.00000 0.00002 0.00002 2.12498 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-8.362428D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.696 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.145 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2574 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7514 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843833 RMS(Int)= 0.00407272 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00407268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407268 Iteration 1 RMS(Cart)= 0.00190581 RMS(Int)= 0.00092047 Iteration 2 RMS(Cart)= 0.00043073 RMS(Int)= 0.00099777 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103448 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104361 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104572 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104620 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091584 0.000000 -3.407567 2 8 0 -0.219090 -0.000000 4.299378 3 1 0 0.548064 -0.000000 3.712221 4 1 0 -0.975397 0.000000 3.701806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.708000 0.000000 3 H 7.148463 0.966064 0.000000 4 H 7.164098 0.963895 1.523496 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1233734 0.5897477 0.5889439 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.5205171860 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 off. Nuclear repulsion after empirical dispersion term = 33.5199281908 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003453 0.000000 -0.011351 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69697667 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000010015 0.000000000 0.000557564 2 8 0.001722757 0.000000000 -0.001767291 3 1 -0.001753407 -0.000000000 0.001264585 4 1 0.000040665 -0.000000000 -0.000054859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767291 RMS 0.000960922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049278 RMS 0.000832754 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 385 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03324 0.62645 R4 -0.02581 0.01400 0.04912 0.59867 A1 -0.00984 -0.00033 0.08586 0.00482 0.15542 A2 -0.02346 0.02394 -0.12084 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57498 0.67966 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98323221D-06 EMin= 6.65224606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824312 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.56601 -0.00074 0.00000 0.00000 -0.00000 14.56601 R2 13.50864 0.00018 0.00000 0.01604 0.01604 13.52468 R3 1.82560 -0.00205 0.00000 -0.00411 -0.00411 1.82149 R4 1.82150 0.00000 0.00000 -0.00001 -0.00001 1.82149 A1 1.81964 -0.00012 0.00000 0.00006 0.00006 1.81970 A2 2.13446 0.00025 0.00000 -0.00936 -0.00935 2.12511 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014910 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-4.489371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093388 0.000000 -3.407934 2 8 0 -0.221471 0.000000 4.299002 3 1 0 0.549225 -0.000000 3.720111 4 1 0 -0.972373 -0.000000 3.694659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.708000 0.000000 3 H 7.156953 0.963891 0.000000 4 H 7.156776 0.963891 1.521811 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0523692 0.5897371 0.5889351 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.5303691958 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 off. Nuclear repulsion after empirical dispersion term = 33.5297802061 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003252 0.000000 -0.000636 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69698117 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009189 -0.000000000 0.000557373 2 8 0.000010604 -0.000000000 -0.000558136 3 1 -0.000001645 0.000000000 0.000000633 4 1 0.000000231 0.000000000 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558136 RMS 0.000227739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431699 RMS 0.000185414 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 385 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7057D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03324 0.62651 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02346 0.02394 -0.12085 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57508 0.68042 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67346860D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.56601 -0.00043 -0.00000 0.00000 0.00000 14.56601 R2 13.52468 -0.00013 0.00000 -0.00003 -0.00002 13.52466 R3 1.82149 -0.00008 -0.00000 -0.00000 -0.00000 1.82149 R4 1.82149 -0.00000 -0.00000 0.00000 0.00000 1.82149 A1 1.81970 -0.00000 0.00000 0.00000 0.00000 1.81970 A2 2.12511 -0.00018 -0.00000 0.00002 0.00002 2.12513 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-8.386563D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.708 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.157 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2609 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7598 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843881 RMS(Int)= 0.00407268 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00407264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407264 Iteration 1 RMS(Cart)= 0.00190587 RMS(Int)= 0.00092044 Iteration 2 RMS(Cart)= 0.00043074 RMS(Int)= 0.00099774 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103445 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104358 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104568 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104616 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091435 0.000000 -3.416578 2 8 0 -0.219140 0.000000 4.302366 3 1 0 0.548030 -0.000000 3.715233 4 1 0 -0.975462 0.000000 3.704817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.720000 0.000000 3 H 7.160422 0.966061 0.000000 4 H 7.176056 0.963892 1.523528 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1056070 0.5879008 0.5871020 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4820213042 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 off. Nuclear repulsion after empirical dispersion term = 33.4814324663 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003451 -0.000000 -0.011352 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69696405 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009990 -0.000000000 0.000555271 2 8 0.001722737 -0.000000000 -0.001764806 3 1 -0.001753354 0.000000000 0.001264456 4 1 0.000040607 0.000000000 -0.000054921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764806 RMS 0.000960406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048862 RMS 0.000832425 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 386 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10610 -0.03324 0.62651 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02346 0.02394 -0.12085 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57500 0.67970 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98214768D-06 EMin= 6.65201377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824418 RMS(Int)= 0.00004111 Iteration 2 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.58869 -0.00074 0.00000 0.00000 -0.00000 14.58869 R2 13.53124 0.00018 0.00000 0.01604 0.01604 13.54728 R3 1.82559 -0.00205 0.00000 -0.00411 -0.00411 1.82149 R4 1.82149 0.00000 0.00000 -0.00001 -0.00001 1.82148 A1 1.81970 -0.00012 0.00000 0.00006 0.00006 1.81976 A2 2.13461 0.00025 0.00000 -0.00936 -0.00935 2.12525 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014913 0.001800 NO RMS Displacement 0.008239 0.001200 NO Predicted change in Energy=-4.488838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093236 0.000000 -3.416945 2 8 0 -0.221522 -0.000000 4.301989 3 1 0 0.549190 0.000000 3.723124 4 1 0 -0.972440 0.000000 3.697669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.720000 0.000000 3 H 7.168912 0.963889 0.000000 4 H 7.168733 0.963888 1.521843 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0345933 0.5878903 0.5870932 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4918738371 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 off. Nuclear repulsion after empirical dispersion term = 33.4912850047 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003250 -0.000000 -0.000636 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69696855 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009165 0.000000000 0.000555084 2 8 0.000010554 0.000000000 -0.000555843 3 1 -0.000001617 -0.000000000 0.000000629 4 1 0.000000229 -0.000000000 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555843 RMS 0.000226803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429933 RMS 0.000184655 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 386 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7060D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10611 -0.03324 0.62657 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02346 0.02393 -0.12086 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14030 0.57509 0.68047 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67302737D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.58869 -0.00043 -0.00000 0.00000 0.00000 14.58869 R2 13.54728 -0.00012 0.00000 -0.00003 -0.00002 13.54726 R3 1.82149 -0.00008 -0.00000 -0.00000 -0.00000 1.82148 R4 1.82148 -0.00000 -0.00000 0.00000 0.00000 1.82148 A1 1.81976 -0.00000 0.00000 0.00000 0.00000 1.81976 A2 2.12525 -0.00018 -0.00000 0.00002 0.00002 2.12527 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-8.402573D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.72 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1689 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2644 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7681 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843928 RMS(Int)= 0.00407263 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00407259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407259 Iteration 1 RMS(Cart)= 0.00190594 RMS(Int)= 0.00092041 Iteration 2 RMS(Cart)= 0.00043075 RMS(Int)= 0.00099771 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103441 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104354 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104564 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104612 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091285 0.000000 -3.425589 2 8 0 -0.219190 -0.000000 4.305353 3 1 0 0.547996 -0.000000 3.718246 4 1 0 -0.975527 0.000000 3.707828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.732000 0.000000 3 H 7.172382 0.966058 0.000000 4 H 7.188013 0.963889 1.523559 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0879654 0.5860626 0.5852687 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4436467164 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 off. Nuclear repulsion after empirical dispersion term = 33.4430580339 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003449 0.000000 -0.011352 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69695149 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009965 0.000000000 0.000553017 2 8 0.001722719 0.000000000 -0.001762363 3 1 -0.001753305 -0.000000000 0.001264324 4 1 0.000040551 -0.000000000 -0.000054978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762363 RMS 0.000959899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048456 RMS 0.000832102 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 387 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10611 -0.03324 0.62657 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02346 0.02393 -0.12086 0.00173 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57501 0.67975 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.98095588D-06 EMin= 6.65157694D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824535 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.61136 -0.00074 0.00000 0.00000 -0.00000 14.61136 R2 13.55384 0.00018 0.00000 0.01604 0.01604 13.56988 R3 1.82558 -0.00205 0.00000 -0.00411 -0.00410 1.82148 R4 1.82149 0.00000 0.00000 -0.00001 -0.00001 1.82148 A1 1.81976 -0.00012 0.00000 0.00006 0.00006 1.81982 A2 2.13475 0.00025 0.00000 -0.00936 -0.00935 2.12540 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.014915 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-4.488250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.093084 0.000000 -3.425956 2 8 0 -0.221574 0.000000 4.304976 3 1 0 0.549155 -0.000000 3.726139 4 1 0 -0.972505 -0.000000 3.700678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.732000 0.000000 3 H 7.180873 0.963886 0.000000 4 H 7.180689 0.963885 1.521874 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0169382 0.5860521 0.5852600 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4534997473 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 off. Nuclear repulsion after empirical dispersion term = 33.4529110703 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003248 0.000000 -0.000636 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69695599 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009142 -0.000000000 0.000552834 2 8 0.000010510 -0.000000000 -0.000553590 3 1 -0.000001598 0.000000000 0.000000627 4 1 0.000000230 0.000000000 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553590 RMS 0.000225884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428197 RMS 0.000183908 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 387 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7063D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10612 -0.03324 0.62665 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02346 0.02393 -0.12087 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57511 0.68053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67241852D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.61136 -0.00043 -0.00000 0.00000 0.00000 14.61136 R2 13.56988 -0.00012 0.00000 -0.00003 -0.00002 13.56986 R3 1.82148 -0.00008 -0.00000 -0.00000 -0.00000 1.82148 R4 1.82148 -0.00000 -0.00000 0.00000 0.00000 1.82148 A1 1.81982 -0.00000 0.00000 0.00000 0.00000 1.81982 A2 2.12540 -0.00018 -0.00000 0.00002 0.00002 2.12541 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.409880D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.732 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1809 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2678 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7762 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843976 RMS(Int)= 0.00407259 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00407255 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407255 Iteration 1 RMS(Cart)= 0.00190601 RMS(Int)= 0.00092038 Iteration 2 RMS(Cart)= 0.00043075 RMS(Int)= 0.00099767 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103438 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104350 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104561 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104608 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091136 0.000000 -3.434600 2 8 0 -0.219241 0.000000 4.308340 3 1 0 0.547962 -0.000000 3.721260 4 1 0 -0.975592 0.000000 3.710838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.744000 0.000000 3 H 7.184343 0.966055 0.000000 4 H 7.199968 0.963886 1.523590 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0704398 0.5842330 0.5834440 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4053928509 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 off. Nuclear repulsion after empirical dispersion term = 33.4048043220 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003446 -0.000000 -0.011352 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69693898 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009939 -0.000000000 0.000550796 2 8 0.001722705 -0.000000000 -0.001759957 3 1 -0.001753262 0.000000000 0.001264189 4 1 0.000040497 0.000000000 -0.000055029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759957 RMS 0.000959401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048059 RMS 0.000831786 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 388 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10612 -0.03324 0.62665 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02346 0.02393 -0.12087 0.00173 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57503 0.67981 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97966138D-06 EMin= 6.65097249D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824653 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.63404 -0.00073 0.00000 0.00000 -0.00000 14.63404 R2 13.57644 0.00018 0.00000 0.01604 0.01605 13.59249 R3 1.82558 -0.00205 0.00000 -0.00411 -0.00410 1.82148 R4 1.82148 0.00000 0.00000 -0.00001 -0.00001 1.82147 A1 1.81982 -0.00012 0.00000 0.00006 0.00006 1.81988 A2 2.13489 0.00025 0.00000 -0.00936 -0.00936 2.12554 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014918 0.001800 NO RMS Displacement 0.008241 0.001200 NO Predicted change in Energy=-4.487611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092932 0.000000 -3.434967 2 8 0 -0.221626 -0.000000 4.307964 3 1 0 0.549121 0.000000 3.729155 4 1 0 -0.972570 0.000000 3.703686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.744000 0.000000 3 H 7.192834 0.963883 0.000000 4 H 7.192644 0.963882 1.521904 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9993960 0.5842225 0.5834353 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.4152463598 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 off. Nuclear repulsion after empirical dispersion term = 33.4146578362 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003247 -0.000000 -0.000635 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69694347 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009119 0.000000000 0.000550617 2 8 0.000010472 0.000000000 -0.000551373 3 1 -0.000001586 -0.000000000 0.000000627 4 1 0.000000233 -0.000000000 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551373 RMS 0.000224979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426487 RMS 0.000183173 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 388 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7067D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03324 0.62674 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02346 0.02393 -0.12089 0.00173 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57513 0.68059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67167986D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.63404 -0.00043 -0.00000 0.00000 0.00000 14.63404 R2 13.59249 -0.00012 0.00000 -0.00003 -0.00002 13.59247 R3 1.82148 -0.00008 -0.00000 -0.00000 -0.00000 1.82147 R4 1.82147 -0.00000 -0.00000 0.00000 0.00000 1.82147 A1 1.81988 -0.00000 0.00000 0.00000 0.00000 1.81988 A2 2.12554 -0.00018 -0.00000 0.00002 0.00002 2.12555 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.408487D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.744 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1928 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2712 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7843 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844023 RMS(Int)= 0.00407254 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00407250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407250 Iteration 1 RMS(Cart)= 0.00190607 RMS(Int)= 0.00092035 Iteration 2 RMS(Cart)= 0.00043076 RMS(Int)= 0.00099764 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103434 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104346 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104557 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104604 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090987 0.000000 -3.443611 2 8 0 -0.219292 -0.000000 4.311328 3 1 0 0.547928 -0.000000 3.724275 4 1 0 -0.975656 0.000000 3.713846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.756000 0.000000 3 H 7.196305 0.966052 0.000000 4 H 7.211923 0.963884 1.523620 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0530220 0.5824119 0.5816279 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.3672591415 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 off. Nuclear repulsion after empirical dispersion term = 33.3666707643 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003444 0.000000 -0.011352 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69692652 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009913 0.000000000 0.000548605 2 8 0.001722693 0.000000000 -0.001757583 3 1 -0.001753224 -0.000000000 0.001264052 4 1 0.000040445 -0.000000000 -0.000055074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757583 RMS 0.000958911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047670 RMS 0.000831475 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 389 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02447 R3 0.10613 -0.03324 0.62674 R4 -0.02581 0.01400 0.04911 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02346 0.02393 -0.12089 0.00173 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57505 0.67987 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97827286D-06 EMin= 6.65023810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824765 RMS(Int)= 0.00004116 Iteration 2 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.65672 -0.00073 0.00000 0.00000 -0.00000 14.65672 R2 13.59905 0.00018 0.00000 0.01604 0.01605 13.61509 R3 1.82557 -0.00205 0.00000 -0.00411 -0.00410 1.82147 R4 1.82148 0.00000 0.00000 -0.00001 -0.00001 1.82147 A1 1.81988 -0.00012 0.00000 0.00006 0.00006 1.81993 A2 2.13503 0.00025 0.00000 -0.00936 -0.00936 2.12568 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014920 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-4.486925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092781 0.000000 -3.443977 2 8 0 -0.221678 0.000000 4.310951 3 1 0 0.549087 -0.000000 3.732171 4 1 0 -0.972635 -0.000000 3.706693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.756000 0.000000 3 H 7.204797 0.963880 0.000000 4 H 7.204598 0.963880 1.521935 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9819596 0.5824015 0.5816192 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.3771131150 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 off. Nuclear repulsion after empirical dispersion term = 33.3765247430 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003245 0.000000 -0.000635 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69693101 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009096 -0.000000000 0.000548430 2 8 0.000010438 -0.000000000 -0.000549187 3 1 -0.000001581 0.000000000 0.000000629 4 1 0.000000239 0.000000000 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549187 RMS 0.000224086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424799 RMS 0.000182448 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 389 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7071D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10614 -0.03324 0.62682 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15543 A2 -0.02346 0.02393 -0.12091 0.00173 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57516 0.68066 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.67084762D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.65672 -0.00042 -0.00000 0.00000 0.00000 14.65672 R2 13.61509 -0.00012 0.00000 -0.00003 -0.00002 13.61507 R3 1.82147 -0.00008 -0.00000 -0.00000 -0.00000 1.82147 R4 1.82147 -0.00000 -0.00000 0.00000 0.00000 1.82147 A1 1.81993 -0.00000 0.00000 0.00000 0.00000 1.81994 A2 2.12568 -0.00018 -0.00000 0.00002 0.00002 2.12569 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.398832D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.756 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2048 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2746 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7923 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844070 RMS(Int)= 0.00407250 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00407245 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407245 Iteration 1 RMS(Cart)= 0.00190613 RMS(Int)= 0.00092032 Iteration 2 RMS(Cart)= 0.00043076 RMS(Int)= 0.00099760 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103430 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104342 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104553 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104600 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090839 0.000000 -3.452622 2 8 0 -0.219343 0.000000 4.314315 3 1 0 0.547895 -0.000000 3.727291 4 1 0 -0.975720 -0.000000 3.716854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.768000 0.000000 3 H 7.208268 0.966049 0.000000 4 H 7.223877 0.963881 1.523651 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0357051 0.5805994 0.5798201 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.3292450267 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 off. Nuclear repulsion after empirical dispersion term = 33.3286567993 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003442 -0.000000 -0.011352 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69691410 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009887 -0.000000000 0.000546438 2 8 0.001722684 -0.000000000 -0.001755238 3 1 -0.001753193 0.000000000 0.001263914 4 1 0.000040395 0.000000000 -0.000055114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755238 RMS 0.000958429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047291 RMS 0.000831169 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 390 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10614 -0.03324 0.62682 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15543 A2 -0.02346 0.02393 -0.12091 0.00173 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57508 0.67994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97680280D-06 EMin= 6.64940989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824865 RMS(Int)= 0.00004117 Iteration 2 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.67939 -0.00073 0.00000 0.00000 -0.00000 14.67939 R2 13.62165 0.00018 0.00000 0.01604 0.01605 13.63770 R3 1.82557 -0.00205 0.00000 -0.00411 -0.00410 1.82146 R4 1.82147 0.00000 0.00000 -0.00001 -0.00001 1.82146 A1 1.81994 -0.00012 0.00000 0.00006 0.00006 1.81999 A2 2.13517 0.00025 0.00000 -0.00937 -0.00936 2.12582 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014923 0.001800 NO RMS Displacement 0.008243 0.001200 NO Predicted change in Energy=-4.486198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092629 0.000000 -3.452988 2 8 0 -0.221731 -0.000000 4.313939 3 1 0 0.549053 0.000000 3.735188 4 1 0 -0.972700 0.000000 3.709700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.768000 0.000000 3 H 7.216760 0.963878 0.000000 4 H 7.216552 0.963877 1.521966 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9646222 0.5805890 0.5798115 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.3390994600 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 off. Nuclear repulsion after empirical dispersion term = 33.3385112379 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003243 -0.000000 -0.000635 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69691860 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009073 0.000000000 0.000546266 2 8 0.000010409 0.000000000 -0.000547027 3 1 -0.000001583 -0.000000000 0.000000631 4 1 0.000000246 -0.000000000 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547027 RMS 0.000223204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423129 RMS 0.000181730 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 390 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7073D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10614 -0.03324 0.62691 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15543 A2 -0.02346 0.02393 -0.12092 0.00173 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57518 0.68073 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66995483D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.67939 -0.00042 -0.00000 0.00000 0.00000 14.67939 R2 13.63770 -0.00012 0.00000 -0.00002 -0.00002 13.63768 R3 1.82146 -0.00008 -0.00000 -0.00000 -0.00000 1.82146 R4 1.82146 -0.00000 -0.00000 0.00000 0.00000 1.82146 A1 1.81999 -0.00000 0.00000 0.00000 0.00000 1.82000 A2 2.12582 -0.00018 -0.00000 0.00002 0.00001 2.12583 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.381649D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.768 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2168 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2779 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8002 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844117 RMS(Int)= 0.00407245 Iteration 2 RMS(Cart)= 0.00001767 RMS(Int)= 0.00407241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407241 Iteration 1 RMS(Cart)= 0.00190620 RMS(Int)= 0.00092029 Iteration 2 RMS(Cart)= 0.00043077 RMS(Int)= 0.00099756 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103426 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104338 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104549 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104596 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090690 0.000000 -3.461633 2 8 0 -0.219395 -0.000000 4.317303 3 1 0 0.547861 -0.000000 3.730307 4 1 0 -0.975784 0.000000 3.719861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.780000 0.000000 3 H 7.220232 0.966046 0.000000 4 H 7.235831 0.963878 1.523681 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0184828 0.5787952 0.5780208 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.2913499507 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 off. Nuclear repulsion after empirical dispersion term = 33.2907618714 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003440 0.000000 -0.011353 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69690174 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009859 0.000000000 0.000544290 2 8 0.001722678 0.000000000 -0.001752916 3 1 -0.001753166 -0.000000000 0.001263775 4 1 0.000040347 -0.000000000 -0.000055149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753166 RMS 0.000957952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046919 RMS 0.000830867 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 391 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10614 -0.03324 0.62691 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15543 A2 -0.02346 0.02393 -0.12092 0.00173 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57510 0.68001 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97526537D-06 EMin= 6.64852079D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824947 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.70207 -0.00073 0.00000 0.00000 -0.00000 14.70207 R2 13.64426 0.00018 0.00000 0.01604 0.01605 13.66031 R3 1.82556 -0.00205 0.00000 -0.00411 -0.00410 1.82146 R4 1.82147 0.00000 0.00000 -0.00001 -0.00001 1.82146 A1 1.82000 -0.00012 0.00000 0.00006 0.00006 1.82005 A2 2.13531 0.00025 0.00000 -0.00937 -0.00936 2.12595 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014925 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.485437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092478 0.000000 -3.461999 2 8 0 -0.221784 0.000000 4.316926 3 1 0 0.549018 -0.000000 3.738205 4 1 0 -0.972764 -0.000000 3.712706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.780000 0.000000 3 H 7.228724 0.963875 0.000000 4 H 7.228505 0.963874 1.521996 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9473776 0.5787850 0.5780123 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.3012048467 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 off. Nuclear repulsion after empirical dispersion term = 33.3006167726 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003241 0.000000 -0.000634 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69690623 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009049 -0.000000000 0.000544121 2 8 0.000010383 -0.000000000 -0.000544886 3 1 -0.000001590 0.000000000 0.000000635 4 1 0.000000255 0.000000000 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544886 RMS 0.000222329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421473 RMS 0.000181018 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 391 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7075D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03324 0.62699 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02346 0.02393 -0.12094 0.00173 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57520 0.68079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66902943D-03 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.70207 -0.00042 -0.00000 0.00000 0.00000 14.70207 R2 13.66031 -0.00012 0.00000 -0.00002 -0.00002 13.66029 R3 1.82146 -0.00008 -0.00000 -0.00000 -0.00000 1.82146 R4 1.82146 -0.00000 -0.00000 0.00000 0.00000 1.82146 A1 1.82005 -0.00000 0.00000 0.00000 0.00000 1.82005 A2 2.12595 -0.00018 -0.00000 0.00002 0.00001 2.12597 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.357977D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.78 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2287 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2813 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8081 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844163 RMS(Int)= 0.00407240 Iteration 2 RMS(Cart)= 0.00001767 RMS(Int)= 0.00407236 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407236 Iteration 1 RMS(Cart)= 0.00190626 RMS(Int)= 0.00092026 Iteration 2 RMS(Cart)= 0.00043077 RMS(Int)= 0.00099753 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103422 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00104334 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104545 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104592 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090541 0.000000 -3.470643 2 8 0 -0.219446 0.000000 4.320290 3 1 0 0.547828 -0.000000 3.733323 4 1 0 -0.975847 -0.000000 3.722868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.792000 0.000000 3 H 7.232196 0.966043 0.000000 4 H 7.247784 0.963875 1.523711 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0013495 0.5769995 0.5762299 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.2535733619 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 off. Nuclear repulsion after empirical dispersion term = 33.2529854289 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003438 -0.000000 -0.011353 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69688942 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009831 -0.000000000 0.000542156 2 8 0.001722674 -0.000000000 -0.001750614 3 1 -0.001753144 0.000000000 0.001263637 4 1 0.000040301 0.000000000 -0.000055180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753144 RMS 0.000957482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046554 RMS 0.000830569 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 392 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10615 -0.03324 0.62699 R4 -0.02581 0.01400 0.04910 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02346 0.02393 -0.12094 0.00173 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14030 0.57512 0.68007 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97367674D-06 EMin= 6.64759868D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825009 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.72475 -0.00073 0.00000 0.00000 -0.00000 14.72475 R2 13.66687 0.00018 0.00000 0.01604 0.01605 13.68292 R3 1.82556 -0.00205 0.00000 -0.00411 -0.00410 1.82145 R4 1.82146 0.00000 0.00000 -0.00001 -0.00001 1.82145 A1 1.82005 -0.00012 0.00000 0.00006 0.00006 1.82011 A2 2.13545 0.00025 0.00000 -0.00937 -0.00936 2.12609 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014926 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.484651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092327 -0.000000 -3.471009 2 8 0 -0.221837 -0.000000 4.319914 3 1 0 0.548984 0.000000 3.741222 4 1 0 -0.972828 0.000000 3.715712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.792000 0.000000 3 H 7.240688 0.963872 0.000000 4 H 7.240459 0.963871 1.522026 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9302200 0.5769893 0.5762213 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.2634287325 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 off. Nuclear repulsion after empirical dispersion term = 33.2628408046 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003239 -0.000000 -0.000634 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69689392 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009025 0.000000000 0.000541990 2 8 0.000010360 0.000000000 -0.000542760 3 1 -0.000001600 -0.000000000 0.000000639 4 1 0.000000265 -0.000000000 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542760 RMS 0.000221460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419828 RMS 0.000180311 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 392 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7076D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62707 R4 -0.02581 0.01400 0.04909 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02347 0.02393 -0.12095 0.00174 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14031 0.57522 0.68085 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66809386D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.72475 -0.00042 -0.00000 0.00000 0.00000 14.72475 R2 13.68292 -0.00012 0.00000 -0.00002 -0.00002 13.68290 R3 1.82145 -0.00008 -0.00000 -0.00000 -0.00000 1.82145 R4 1.82145 -0.00000 -0.00000 0.00000 0.00000 1.82145 A1 1.82011 -0.00000 0.00000 0.00000 0.00000 1.82011 A2 2.12609 -0.00018 -0.00000 0.00002 0.00001 2.12610 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.328966D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.792 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2407 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2846 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8159 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844210 RMS(Int)= 0.00407235 Iteration 2 RMS(Cart)= 0.00001768 RMS(Int)= 0.00407231 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407231 Iteration 1 RMS(Cart)= 0.00190632 RMS(Int)= 0.00092022 Iteration 2 RMS(Cart)= 0.00043077 RMS(Int)= 0.00099749 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103418 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104330 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104541 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104588 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090393 0.000000 -3.479654 2 8 0 -0.219498 -0.000000 4.323278 3 1 0 0.547795 0.000000 3.736340 4 1 0 -0.975911 0.000000 3.725875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.804000 0.000000 3 H 7.244160 0.966041 0.000000 4 H 7.259737 0.963873 1.523741 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9843001 0.5752122 0.5744473 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.2159147133 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 off. Nuclear repulsion after empirical dispersion term = 33.2153269248 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003436 0.000000 -0.011353 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69687716 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009801 0.000000000 0.000540032 2 8 0.001722673 0.000000000 -0.001748327 3 1 -0.001753127 -0.000000000 0.001263501 4 1 0.000040255 -0.000000000 -0.000055206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753127 RMS 0.000957015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046195 RMS 0.000830275 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 393 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62707 R4 -0.02581 0.01400 0.04909 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02347 0.02393 -0.12095 0.00174 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14031 0.57514 0.68013 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97205481D-06 EMin= 6.64666599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825050 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.74742 -0.00072 0.00000 0.00000 -0.00000 14.74742 R2 13.68948 0.00018 0.00000 0.01604 0.01605 13.70553 R3 1.82555 -0.00205 0.00000 -0.00411 -0.00410 1.82145 R4 1.82146 0.00000 0.00000 -0.00001 -0.00001 1.82145 A1 1.82011 -0.00012 0.00000 0.00005 0.00005 1.82017 A2 2.13558 0.00025 0.00000 -0.00937 -0.00936 2.12623 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014927 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.483849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092176 0.000000 -3.480020 2 8 0 -0.221890 0.000000 4.322902 3 1 0 0.548950 -0.000000 3.744239 4 1 0 -0.972892 -0.000000 3.718717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.804000 0.000000 3 H 7.252652 0.963870 0.000000 4 H 7.252412 0.963869 1.522056 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9131437 0.5752020 0.5744387 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.2257705781 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 off. Nuclear repulsion after empirical dispersion term = 33.2251827946 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003237 0.000000 -0.000634 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69688165 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009000 -0.000000000 0.000539868 2 8 0.000010337 -0.000000000 -0.000540643 3 1 -0.000001612 0.000000000 0.000000643 4 1 0.000000276 0.000000000 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540643 RMS 0.000220594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418190 RMS 0.000179607 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 393 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7075D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62714 R4 -0.02581 0.01400 0.04909 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02347 0.02393 -0.12097 0.00174 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14032 0.57524 0.68090 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66716416D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.74742 -0.00042 -0.00000 0.00000 0.00000 14.74742 R2 13.70553 -0.00012 0.00000 -0.00002 -0.00002 13.70551 R3 1.82145 -0.00008 -0.00000 -0.00000 -0.00000 1.82145 R4 1.82145 -0.00000 -0.00000 0.00000 0.00000 1.82145 A1 1.82017 -0.00000 0.00000 0.00000 0.00000 1.82017 A2 2.12623 -0.00017 -0.00000 0.00002 0.00001 2.12624 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.295941D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.804 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2527 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2879 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8237 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844256 RMS(Int)= 0.00407231 Iteration 2 RMS(Cart)= 0.00001768 RMS(Int)= 0.00407226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407226 Iteration 1 RMS(Cart)= 0.00190638 RMS(Int)= 0.00092019 Iteration 2 RMS(Cart)= 0.00043078 RMS(Int)= 0.00099746 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103414 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104326 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104537 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104584 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090244 0.000000 -3.488665 2 8 0 -0.219550 0.000000 4.326266 3 1 0 0.547761 -0.000000 3.739356 4 1 0 -0.975974 -0.000000 3.728882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.816000 0.000000 3 H 7.256124 0.966038 0.000000 4 H 7.271691 0.963870 1.523771 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9673295 0.5734331 0.5726729 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1783734622 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 off. Nuclear repulsion after empirical dispersion term = 33.1777858165 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003434 -0.000000 -0.011353 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69686494 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009771 -0.000000000 0.000537912 2 8 0.001722674 -0.000000000 -0.001746052 3 1 -0.001753113 0.000000000 0.001263368 4 1 0.000040210 0.000000000 -0.000055228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753113 RMS 0.000956553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045842 RMS 0.000829983 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 394 out of 501 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 R4 A1 R1 0.04710 R2 -0.00563 0.02446 R3 0.10616 -0.03324 0.62714 R4 -0.02581 0.01400 0.04909 0.59867 A1 -0.00984 -0.00033 0.08589 0.00482 0.15542 A2 -0.02347 0.02393 -0.12097 0.00174 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14031 0.57516 0.68018 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97041633D-06 EMin= 6.64573877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825069 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.77010 -0.00072 0.00000 0.00000 -0.00000 14.77010 R2 13.71209 0.00018 0.00000 0.01604 0.01605 13.72813 R3 1.82555 -0.00205 0.00000 -0.00411 -0.00410 1.82144 R4 1.82145 0.00000 0.00000 -0.00001 -0.00001 1.82144 A1 1.82017 -0.00012 0.00000 0.00005 0.00005 1.82023 A2 2.13572 0.00025 0.00000 -0.00937 -0.00936 2.12636 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014928 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.483039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.092024 -0.000000 -3.489031 2 8 0 -0.221942 -0.000000 4.325890 3 1 0 0.548916 0.000000 3.747255 4 1 0 -0.972956 0.000000 3.721724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.816000 0.000000 3 H 7.264616 0.963867 0.000000 4 H 7.264366 0.963866 1.522086 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8961432 0.5734230 0.5726644 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1882298476 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 off. Nuclear repulsion after empirical dispersion term = 33.1876422068 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003235 -0.000000 -0.000633 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69686943 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008975 0.000000000 0.000537750 2 8 0.000010313 0.000000000 -0.000538529 3 1 -0.000001624 -0.000000000 0.000000647 4 1 0.000000286 -0.000000000 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538529 RMS 0.000219731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416554 RMS 0.000178904 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 394 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7073D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00562 0.02446 R3 0.10616 -0.03324 0.62721 R4 -0.02581 0.01401 0.04908 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02347 0.02393 -0.12099 0.00174 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14032 0.57526 0.68095 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66624974D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.77010 -0.00042 -0.00000 0.00000 0.00000 14.77010 R2 13.72813 -0.00012 0.00000 -0.00002 -0.00002 13.72811 R3 1.82144 -0.00008 -0.00000 -0.00000 -0.00000 1.82144 R4 1.82144 -0.00000 -0.00000 0.00000 0.00000 1.82144 A1 1.82023 -0.00000 0.00000 0.00000 0.00000 1.82023 A2 2.12636 -0.00017 -0.00000 0.00002 0.00001 2.12638 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.260333D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.816 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2646 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2912 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8316 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844302 RMS(Int)= 0.00407226 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00407222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407222 Iteration 1 RMS(Cart)= 0.00190644 RMS(Int)= 0.00092016 Iteration 2 RMS(Cart)= 0.00043078 RMS(Int)= 0.00099742 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103411 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104323 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104533 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00104580 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090096 0.000000 -3.497675 2 8 0 -0.219601 -0.000000 4.329253 3 1 0 0.547727 0.000000 3.742371 4 1 0 -0.976038 0.000000 3.731889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.828000 0.000000 3 H 7.268087 0.966035 0.000000 4 H 7.283645 0.963867 1.523801 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9504332 0.5716622 0.5709067 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1409490703 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 off. Nuclear repulsion after empirical dispersion term = 33.1403615657 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003432 0.000000 -0.011353 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69685277 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009739 0.000000000 0.000535791 2 8 0.001722676 0.000000000 -0.001743783 3 1 -0.001753102 -0.000000000 0.001263239 4 1 0.000040165 -0.000000000 -0.000055247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753102 RMS 0.000956093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045492 RMS 0.000829692 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 395 out of 501 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 R4 A1 R1 0.04710 R2 -0.00562 0.02446 R3 0.10616 -0.03324 0.62721 R4 -0.02581 0.01401 0.04908 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02347 0.02393 -0.12099 0.00174 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14031 0.57518 0.68022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96877764D-06 EMin= 6.64482646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825069 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.79278 -0.00072 0.00000 0.00000 -0.00000 14.79278 R2 13.73469 0.00018 0.00000 0.01604 0.01605 13.75074 R3 1.82554 -0.00205 0.00000 -0.00411 -0.00410 1.82144 R4 1.82145 0.00000 0.00000 -0.00001 -0.00001 1.82144 A1 1.82023 -0.00012 0.00000 0.00005 0.00005 1.82028 A2 2.13586 0.00025 0.00000 -0.00937 -0.00936 2.12650 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014929 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.482228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091873 0.000000 -3.498041 2 8 0 -0.221995 0.000000 4.328877 3 1 0 0.548881 -0.000000 3.750271 4 1 0 -0.973020 -0.000000 3.724730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.828000 0.000000 3 H 7.276579 0.963864 0.000000 4 H 7.276321 0.963864 1.522116 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8792133 0.5716522 0.5708983 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1508060085 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 off. Nuclear repulsion after empirical dispersion term = 33.1502185088 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003233 0.000000 -0.000633 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69685726 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008948 -0.000000000 0.000535631 2 8 0.000010289 -0.000000000 -0.000536415 3 1 -0.000001635 0.000000000 0.000000651 4 1 0.000000295 0.000000000 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536415 RMS 0.000218866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414917 RMS 0.000178200 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 395 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7070D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62726 R4 -0.02581 0.01401 0.04907 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02347 0.02393 -0.12100 0.00174 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14032 0.57528 0.68099 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66535279D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.79278 -0.00041 -0.00000 0.00000 0.00000 14.79278 R2 13.75074 -0.00012 0.00001 -0.00002 -0.00002 13.75072 R3 1.82144 -0.00008 -0.00000 -0.00000 -0.00000 1.82144 R4 1.82144 -0.00000 -0.00000 0.00000 0.00000 1.82144 A1 1.82028 -0.00000 0.00000 0.00000 0.00000 1.82028 A2 2.12650 -0.00017 -0.00000 0.00002 0.00001 2.12651 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.223716D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.828 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2766 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2945 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8394 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844348 RMS(Int)= 0.00407221 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00407217 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407217 Iteration 1 RMS(Cart)= 0.00190651 RMS(Int)= 0.00092013 Iteration 2 RMS(Cart)= 0.00043079 RMS(Int)= 0.00099739 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103407 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104319 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104529 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104577 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089947 0.000000 -3.506686 2 8 0 -0.219652 0.000000 4.332241 3 1 0 0.547693 -0.000000 3.745386 4 1 0 -0.976101 -0.000000 3.734896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.840000 0.000000 3 H 7.280051 0.966032 0.000000 4 H 7.295600 0.963865 1.523831 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9336064 0.5698996 0.5691487 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1036410038 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 off. Nuclear repulsion after empirical dispersion term = 33.1030536387 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003430 -0.000000 -0.011354 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69684064 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009706 -0.000000000 0.000533666 2 8 0.001722679 -0.000000000 -0.001741517 3 1 -0.001753092 0.000000000 0.001263114 4 1 0.000040119 0.000000000 -0.000055262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753092 RMS 0.000955635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045145 RMS 0.000829403 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 396 out of 501 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 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62726 R4 -0.02581 0.01401 0.04907 0.59867 A1 -0.00984 -0.00033 0.08588 0.00482 0.15542 A2 -0.02347 0.02393 -0.12100 0.00174 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14032 0.57520 0.68026 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96715315D-06 EMin= 6.64393133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825054 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.81545 -0.00072 0.00000 0.00000 -0.00000 14.81545 R2 13.75730 0.00018 0.00000 0.01604 0.01605 13.77335 R3 1.82554 -0.00205 0.00000 -0.00410 -0.00410 1.82143 R4 1.82144 0.00000 0.00000 -0.00001 -0.00001 1.82143 A1 1.82029 -0.00012 0.00000 0.00005 0.00005 1.82034 A2 2.13599 0.00026 0.00000 -0.00936 -0.00936 2.12664 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014929 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.481425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091721 -0.000000 -3.507051 2 8 0 -0.222047 -0.000000 4.331865 3 1 0 0.548846 0.000000 3.753287 4 1 0 -0.973085 0.000000 3.727737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.840000 0.000000 3 H 7.288541 0.963862 0.000000 4 H 7.288276 0.963861 1.522145 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8623488 0.5698896 0.5691403 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.1134985311 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 off. Nuclear repulsion after empirical dispersion term = 33.1129111707 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003230 -0.000000 -0.000633 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69684513 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008921 0.000000000 0.000533506 2 8 0.000010261 0.000000000 -0.000534294 3 1 -0.000001643 -0.000000000 0.000000654 4 1 0.000000303 -0.000000000 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534294 RMS 0.000218000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413276 RMS 0.000177495 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 396 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7066D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62732 R4 -0.02581 0.01401 0.04906 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02347 0.02393 -0.12101 0.00174 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14033 0.57530 0.68102 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66446791D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.81545 -0.00041 -0.00000 0.00000 0.00000 14.81545 R2 13.77335 -0.00012 0.00001 -0.00002 -0.00002 13.77333 R3 1.82143 -0.00008 -0.00000 -0.00000 -0.00000 1.82143 R4 1.82143 -0.00000 -0.00000 0.00000 0.00000 1.82143 A1 1.82034 -0.00000 0.00000 0.00000 0.00000 1.82034 A2 2.12664 -0.00017 -0.00000 0.00002 0.00001 2.12665 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.187801D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.84 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2885 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2978 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8473 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844394 RMS(Int)= 0.00407217 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00407213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407213 Iteration 1 RMS(Cart)= 0.00190657 RMS(Int)= 0.00092010 Iteration 2 RMS(Cart)= 0.00043079 RMS(Int)= 0.00099735 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103403 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104315 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104525 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104573 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089798 0.000000 -3.515696 2 8 0 -0.219703 -0.000000 4.335229 3 1 0 0.547659 0.000000 3.748401 4 1 0 -0.976165 0.000000 3.737905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.852000 0.000000 3 H 7.292013 0.966029 0.000000 4 H 7.307556 0.963862 1.523860 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9168449 0.5681451 0.5673987 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.0664487340 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 off. Nuclear repulsion after empirical dispersion term = 33.0658615066 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003428 0.000000 -0.011354 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69682857 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009671 0.000000000 0.000531531 2 8 0.001722682 0.000000000 -0.001739250 3 1 -0.001753083 -0.000000000 0.001262994 4 1 0.000040072 -0.000000000 -0.000055275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753083 RMS 0.000955177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044800 RMS 0.000829115 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 397 out of 501 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 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62732 R4 -0.02581 0.01401 0.04906 0.59867 A1 -0.00984 -0.00033 0.08587 0.00482 0.15542 A2 -0.02347 0.02393 -0.12101 0.00174 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14032 0.57522 0.68030 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96555451D-06 EMin= 6.64304810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825029 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.83813 -0.00072 0.00000 0.00000 -0.00000 14.83813 R2 13.77991 0.00019 0.00000 0.01604 0.01604 13.79595 R3 1.82553 -0.00204 0.00000 -0.00410 -0.00410 1.82143 R4 1.82144 0.00000 0.00000 -0.00001 -0.00001 1.82143 A1 1.82034 -0.00012 0.00000 0.00005 0.00005 1.82040 A2 2.13613 0.00026 0.00000 -0.00936 -0.00936 2.12677 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.008245 0.001200 NO Predicted change in Energy=-4.480635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091569 0.000000 -3.516062 2 8 0 -0.222099 0.000000 4.334853 3 1 0 0.548811 -0.000000 3.756301 4 1 0 -0.973149 -0.000000 3.730745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.852000 0.000000 3 H 7.300503 0.963859 0.000000 4 H 7.300233 0.963858 1.522175 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8455448 0.5681351 0.5673904 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.0763068887 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 off. Nuclear repulsion after empirical dispersion term = 33.0757196661 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003228 0.000000 -0.000633 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69683306 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008892 -0.000000000 0.000531372 2 8 0.000010231 -0.000000000 -0.000532163 3 1 -0.000001647 0.000000000 0.000000656 4 1 0.000000308 0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532163 RMS 0.000217129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411627 RMS 0.000176786 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 397 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7062D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62737 R4 -0.02582 0.01401 0.04905 0.59867 A1 -0.00984 -0.00032 0.08586 0.00482 0.15542 A2 -0.02347 0.02393 -0.12103 0.00174 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14033 0.57532 0.68105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66358168D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.83813 -0.00041 -0.00000 0.00000 0.00000 14.83813 R2 13.79595 -0.00012 0.00001 -0.00002 -0.00002 13.79593 R3 1.82143 -0.00008 -0.00000 -0.00000 -0.00000 1.82143 R4 1.82143 -0.00000 -0.00000 0.00000 0.00000 1.82143 A1 1.82040 -0.00000 0.00000 0.00000 0.00000 1.82040 A2 2.12677 -0.00017 -0.00000 0.00002 0.00001 2.12679 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.154440D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.852 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3005 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3011 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8552 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844439 RMS(Int)= 0.00407212 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00407208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407208 Iteration 1 RMS(Cart)= 0.00190663 RMS(Int)= 0.00092007 Iteration 2 RMS(Cart)= 0.00043080 RMS(Int)= 0.00099732 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103400 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104311 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104521 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104569 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089649 0.000000 -3.524707 2 8 0 -0.219754 0.000000 4.338217 3 1 0 0.547625 -0.000000 3.751414 4 1 0 -0.976229 -0.000000 3.740914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.864000 0.000000 3 H 7.303975 0.966027 0.000000 4 H 7.319512 0.963860 1.523890 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9001440 0.5663987 0.5656569 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.0293717374 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 off. Nuclear repulsion after empirical dispersion term = 33.0287846461 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003426 -0.000000 -0.011354 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69681654 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009635 -0.000000000 0.000529383 2 8 0.001722684 -0.000000000 -0.001736976 3 1 -0.001753072 0.000000000 0.001262879 4 1 0.000040023 0.000000000 -0.000055286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753072 RMS 0.000954719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044453 RMS 0.000828825 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 398 out of 501 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 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62737 R4 -0.02582 0.01401 0.04905 0.59867 A1 -0.00984 -0.00032 0.08586 0.00482 0.15542 A2 -0.02347 0.02393 -0.12103 0.00174 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14032 0.57524 0.68033 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96398918D-06 EMin= 6.64216350D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825002 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.86081 -0.00072 0.00000 0.00000 -0.00000 14.86081 R2 13.80251 0.00019 0.00000 0.01604 0.01604 13.81856 R3 1.82553 -0.00204 0.00000 -0.00410 -0.00410 1.82142 R4 1.82143 0.00000 0.00000 -0.00001 -0.00001 1.82142 A1 1.82040 -0.00012 0.00000 0.00005 0.00005 1.82045 A2 2.13627 0.00026 0.00000 -0.00936 -0.00936 2.12691 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.479862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091417 -0.000000 -3.525072 2 8 0 -0.222151 -0.000000 4.337841 3 1 0 0.548775 0.000000 3.759315 4 1 0 -0.973214 0.000000 3.733754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.864000 0.000000 3 H 7.312465 0.963856 0.000000 4 H 7.312190 0.963856 1.522204 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8287962 0.5663887 0.5656485 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.0392305574 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 off. Nuclear repulsion after empirical dispersion term = 33.0386434708 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003226 -0.000000 -0.000632 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69682103 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008862 0.000000000 0.000529224 2 8 0.000010195 0.000000000 -0.000530016 3 1 -0.000001644 -0.000000000 0.000000656 4 1 0.000000312 -0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530016 RMS 0.000216252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409967 RMS 0.000176073 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 398 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7057D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62742 R4 -0.02582 0.01401 0.04904 0.59867 A1 -0.00985 -0.00032 0.08585 0.00482 0.15542 A2 -0.02347 0.02393 -0.12104 0.00175 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14033 0.57534 0.68109 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66267289D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.86081 -0.00041 -0.00000 0.00000 0.00000 14.86081 R2 13.81856 -0.00012 0.00001 -0.00002 -0.00002 13.81854 R3 1.82142 -0.00007 -0.00000 -0.00000 -0.00000 1.82142 R4 1.82142 -0.00000 -0.00000 0.00000 0.00000 1.82142 A1 1.82045 -0.00000 0.00000 0.00000 0.00000 1.82046 A2 2.12691 -0.00017 -0.00000 0.00002 0.00001 2.12693 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.125453D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.864 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3125 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3043 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8631 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844484 RMS(Int)= 0.00407208 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00407204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407204 Iteration 1 RMS(Cart)= 0.00190669 RMS(Int)= 0.00092004 Iteration 2 RMS(Cart)= 0.00043080 RMS(Int)= 0.00099729 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103396 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104308 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104518 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104566 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089499 0.000000 -3.533717 2 8 0 -0.219804 -0.000000 4.341205 3 1 0 0.547590 0.000000 3.754427 4 1 0 -0.976293 0.000000 3.743923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.876000 0.000000 3 H 7.315937 0.966024 0.000000 4 H 7.331470 0.963857 1.523919 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8834991 0.5646603 0.5639230 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.9924094952 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 off. Nuclear repulsion after empirical dispersion term = 32.9918225384 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003424 0.000000 -0.011354 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69680456 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009598 0.000000000 0.000527219 2 8 0.001722684 0.000000000 -0.001734692 3 1 -0.001753059 -0.000000000 0.001262768 4 1 0.000039972 -0.000000000 -0.000055295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753059 RMS 0.000954258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044104 RMS 0.000828534 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 399 out of 501 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 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62742 R4 -0.02582 0.01401 0.04904 0.59867 A1 -0.00985 -0.00032 0.08585 0.00482 0.15542 A2 -0.02347 0.02393 -0.12104 0.00175 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57526 0.68036 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96246031D-06 EMin= 6.64125649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824980 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.88348 -0.00071 0.00000 0.00000 -0.00000 14.88348 R2 13.82512 0.00019 0.00000 0.01604 0.01604 13.84116 R3 1.82552 -0.00204 0.00000 -0.00410 -0.00410 1.82142 R4 1.82143 0.00000 0.00000 -0.00001 -0.00001 1.82142 A1 1.82046 -0.00012 0.00000 0.00005 0.00005 1.82051 A2 2.13641 0.00026 0.00000 -0.00936 -0.00936 2.12705 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.479107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091265 0.000000 -3.534082 2 8 0 -0.222202 0.000000 4.340829 3 1 0 0.548740 -0.000000 3.762328 4 1 0 -0.973279 -0.000000 3.736764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.876000 0.000000 3 H 7.324426 0.963854 0.000000 4 H 7.324148 0.963853 1.522234 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8120981 0.5646504 0.5639147 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 33.0022690147 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 off. Nuclear repulsion after empirical dispersion term = 33.0016820626 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003224 0.000000 -0.000632 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69680905 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008831 -0.000000000 0.000527059 2 8 0.000010154 -0.000000000 -0.000527850 3 1 -0.000001635 0.000000000 0.000000655 4 1 0.000000312 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527850 RMS 0.000215368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408294 RMS 0.000175353 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 399 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7053D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62747 R4 -0.02582 0.01401 0.04903 0.59867 A1 -0.00985 -0.00032 0.08584 0.00482 0.15542 A2 -0.02347 0.02393 -0.12106 0.00175 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57536 0.68112 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66171561D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.88348 -0.00041 -0.00000 0.00000 0.00000 14.88348 R2 13.84116 -0.00012 0.00001 -0.00002 -0.00002 13.84114 R3 1.82142 -0.00007 -0.00000 -0.00000 -0.00000 1.82142 R4 1.82142 -0.00000 -0.00000 0.00000 0.00000 1.82142 A1 1.82051 -0.00000 0.00000 0.00000 0.00000 1.82051 A2 2.12705 -0.00017 -0.00000 0.00002 0.00001 2.12706 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.102113D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.876 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3244 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3076 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8711 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844529 RMS(Int)= 0.00407204 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00407200 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407200 Iteration 1 RMS(Cart)= 0.00190676 RMS(Int)= 0.00092001 Iteration 2 RMS(Cart)= 0.00043081 RMS(Int)= 0.00099726 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103393 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104304 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104514 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104562 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089350 0.000000 -3.542728 2 8 0 -0.219855 0.000000 4.344193 3 1 0 0.547555 -0.000000 3.757439 4 1 0 -0.976357 -0.000000 3.746933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.888000 0.000000 3 H 7.327898 0.966021 0.000000 4 H 7.343428 0.963854 1.523948 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8669046 0.5629299 0.5621971 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.9555614900 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 off. Nuclear repulsion after empirical dispersion term = 32.9549746662 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003422 -0.000000 -0.011354 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69679264 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009559 -0.000000000 0.000525034 2 8 0.001722680 -0.000000000 -0.001732392 3 1 -0.001753041 0.000000000 0.001262661 4 1 0.000039919 0.000000000 -0.000055302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753041 RMS 0.000953794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043749 RMS 0.000828240 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 400 out of 501 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 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62747 R4 -0.02582 0.01401 0.04903 0.59867 A1 -0.00985 -0.00032 0.08584 0.00482 0.15542 A2 -0.02347 0.02393 -0.12106 0.00175 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57528 0.68040 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.96096561D-06 EMin= 6.64030132D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824974 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.90616 -0.00071 0.00000 0.00000 -0.00000 14.90616 R2 13.84772 0.00019 0.00000 0.01604 0.01604 13.86376 R3 1.82552 -0.00204 0.00000 -0.00410 -0.00410 1.82141 R4 1.82142 0.00000 0.00000 -0.00001 -0.00001 1.82141 A1 1.82051 -0.00012 0.00000 0.00005 0.00005 1.82057 A2 2.13654 0.00026 0.00000 -0.00936 -0.00935 2.12719 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014931 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.478369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.091113 -0.000000 -3.543093 2 8 0 -0.222253 -0.000000 4.343817 3 1 0 0.548704 0.000000 3.765340 4 1 0 -0.973345 0.000000 3.739773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.888000 0.000000 3 H 7.336386 0.963851 0.000000 4 H 7.336107 0.963850 1.522263 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7954445 0.5629201 0.5621888 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.9654217358 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 off. Nuclear repulsion after empirical dispersion term = 32.9648349165 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003221 -0.000000 -0.000632 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69679712 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008798 0.000000000 0.000524872 2 8 0.000010106 0.000000000 -0.000525660 3 1 -0.000001617 -0.000000000 0.000000651 4 1 0.000000309 -0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525660 RMS 0.000214474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406603 RMS 0.000174627 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 400 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7050D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62753 R4 -0.02582 0.01401 0.04902 0.59867 A1 -0.00985 -0.00032 0.08583 0.00482 0.15542 A2 -0.02347 0.02394 -0.12107 0.00175 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57538 0.68116 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66069154D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.90616 -0.00041 -0.00000 0.00000 0.00000 14.90616 R2 13.86376 -0.00012 0.00001 -0.00002 -0.00002 13.86374 R3 1.82141 -0.00007 -0.00000 -0.00000 -0.00000 1.82141 R4 1.82141 -0.00000 -0.00000 0.00000 0.00000 1.82141 A1 1.82057 -0.00000 0.00000 0.00000 0.00000 1.82057 A2 2.12719 -0.00017 -0.00000 0.00002 0.00001 2.12720 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.083478D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.888 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3364 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3108 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.879 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844573 RMS(Int)= 0.00407200 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00407196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407196 Iteration 1 RMS(Cart)= 0.00190682 RMS(Int)= 0.00091999 Iteration 2 RMS(Cart)= 0.00043081 RMS(Int)= 0.00099723 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103390 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104301 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104511 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104559 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089200 0.000000 -3.551738 2 8 0 -0.219905 -0.000000 4.347181 3 1 0 0.547519 0.000000 3.760451 4 1 0 -0.976422 0.000000 3.749944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.900000 0.000000 3 H 7.339858 0.966018 0.000000 4 H 7.355387 0.963852 1.523977 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8503525 0.5612075 0.5604791 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.9188271955 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 off. Nuclear repulsion after empirical dispersion term = 32.9182405030 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003420 0.000000 -0.011355 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69678076 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009518 0.000000000 0.000522825 2 8 0.001722674 0.000000000 -0.001730073 3 1 -0.001753019 -0.000000000 0.001262556 4 1 0.000039863 -0.000000000 -0.000055307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753019 RMS 0.000953326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043389 RMS 0.000827943 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 401 out of 501 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 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10616 -0.03324 0.62753 R4 -0.02582 0.01401 0.04902 0.59867 A1 -0.00985 -0.00032 0.08583 0.00482 0.15542 A2 -0.02347 0.02394 -0.12107 0.00175 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57530 0.68044 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95950117D-06 EMin= 6.63927975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824987 RMS(Int)= 0.00004123 Iteration 2 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.92884 -0.00071 0.00000 0.00000 -0.00000 14.92884 R2 13.87032 0.00019 0.00000 0.01603 0.01604 13.88636 R3 1.82551 -0.00204 0.00000 -0.00410 -0.00410 1.82141 R4 1.82142 0.00000 0.00000 -0.00001 -0.00001 1.82141 A1 1.82057 -0.00012 0.00000 0.00005 0.00005 1.82062 A2 2.13668 0.00026 0.00000 -0.00936 -0.00935 2.12733 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014932 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.477645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090961 0.000000 -3.552103 2 8 0 -0.222304 0.000000 4.346805 3 1 0 0.548667 -0.000000 3.768353 4 1 0 -0.973410 -0.000000 3.742783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.900000 0.000000 3 H 7.348346 0.963848 0.000000 4 H 7.348067 0.963848 1.522292 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7788267 0.5611976 0.5604709 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.9286881813 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 off. Nuclear repulsion after empirical dispersion term = 32.9281014934 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003219 0.000000 -0.000632 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69678524 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008764 -0.000000000 0.000522663 2 8 0.000010054 -0.000000000 -0.000523443 3 1 -0.000001596 0.000000000 0.000000644 4 1 0.000000305 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523443 RMS 0.000213571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404894 RMS 0.000173892 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 401 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02445 R3 0.10616 -0.03324 0.62760 R4 -0.02582 0.01402 0.04901 0.59867 A1 -0.00985 -0.00032 0.08582 0.00482 0.15541 A2 -0.02347 0.02394 -0.12109 0.00175 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57540 0.68120 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65963540D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.92884 -0.00040 -0.00000 0.00000 0.00000 14.92884 R2 13.88636 -0.00012 0.00001 -0.00002 -0.00002 13.88634 R3 1.82141 -0.00007 -0.00000 -0.00000 -0.00000 1.82141 R4 1.82141 -0.00000 -0.00000 0.00000 0.00000 1.82141 A1 1.82062 -0.00000 0.00000 0.00000 0.00000 1.82063 A2 2.12733 -0.00017 -0.00000 0.00002 0.00001 2.12734 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-8.060843D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.9 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3483 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.314 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.887 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844618 RMS(Int)= 0.00407196 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00407192 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407192 Iteration 1 RMS(Cart)= 0.00190688 RMS(Int)= 0.00091996 Iteration 2 RMS(Cart)= 0.00043082 RMS(Int)= 0.00099720 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103386 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104298 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104508 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104555 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089050 0.000000 -3.560748 2 8 0 -0.219954 0.000000 4.350169 3 1 0 0.547484 -0.000000 3.763463 4 1 0 -0.976486 -0.000000 3.752955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.912000 0.000000 3 H 7.351819 0.966015 0.000000 4 H 7.367347 0.963849 1.524007 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8338266 0.5594929 0.5587689 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8822060359 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 off. Nuclear repulsion after empirical dispersion term = 32.8816194731 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003418 -0.000000 -0.011355 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69676893 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009475 -0.000000000 0.000520589 2 8 0.001722670 -0.000000000 -0.001727736 3 1 -0.001753001 0.000000000 0.001262458 4 1 0.000039807 0.000000000 -0.000055311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753001 RMS 0.000952856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043032 RMS 0.000827645 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 402 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02445 R3 0.10616 -0.03324 0.62760 R4 -0.02582 0.01402 0.04901 0.59867 A1 -0.00985 -0.00032 0.08582 0.00482 0.15541 A2 -0.02347 0.02394 -0.12109 0.00175 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57532 0.68048 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95807320D-06 EMin= 6.63822591D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825010 RMS(Int)= 0.00004123 Iteration 2 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.95151 -0.00071 0.00000 0.00000 -0.00000 14.95151 R2 13.89292 0.00019 0.00000 0.01603 0.01604 13.90896 R3 1.82550 -0.00204 0.00000 -0.00410 -0.00410 1.82140 R4 1.82141 0.00000 0.00000 -0.00001 -0.00001 1.82140 A1 1.82063 -0.00012 0.00000 0.00005 0.00005 1.82068 A2 2.13682 0.00026 0.00000 -0.00936 -0.00935 2.12747 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014933 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.476940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090808 -0.000000 -3.561113 2 8 0 -0.222355 -0.000000 4.349793 3 1 0 0.548631 0.000000 3.771365 4 1 0 -0.973475 0.000000 3.745794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.912000 0.000000 3 H 7.360307 0.963846 0.000000 4 H 7.360027 0.963845 1.522321 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7622267 0.5594831 0.5587608 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8920677542 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 off. Nuclear repulsion after empirical dispersion term = 32.8914811960 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003217 -0.000000 -0.000632 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69677341 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008727 0.000000000 0.000520430 2 8 0.000010006 0.000000000 -0.000521201 3 1 -0.000001584 -0.000000000 0.000000634 4 1 0.000000305 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521201 RMS 0.000212657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403164 RMS 0.000173149 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 402 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7046D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02445 R3 0.10616 -0.03324 0.62766 R4 -0.02582 0.01402 0.04901 0.59867 A1 -0.00985 -0.00032 0.08582 0.00482 0.15541 A2 -0.02347 0.02394 -0.12111 0.00175 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57542 0.68125 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65867034D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.95151 -0.00040 -0.00000 0.00000 0.00000 14.95151 R2 13.90896 -0.00012 0.00001 -0.00002 -0.00002 13.90895 R3 1.82140 -0.00007 -0.00000 -0.00000 -0.00000 1.82140 R4 1.82140 -0.00000 -0.00000 0.00000 0.00000 1.82140 A1 1.82068 -0.00000 0.00000 0.00000 0.00000 1.82068 A2 2.12747 -0.00017 -0.00000 0.00002 0.00001 2.12748 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.017493D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.912 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3603 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3173 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8949 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844662 RMS(Int)= 0.00407192 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00407188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407188 Iteration 1 RMS(Cart)= 0.00190695 RMS(Int)= 0.00091993 Iteration 2 RMS(Cart)= 0.00043082 RMS(Int)= 0.00099717 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103383 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104294 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104504 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104552 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088901 0.000000 -3.569759 2 8 0 -0.220004 -0.000000 4.353157 3 1 0 0.547448 0.000000 3.766473 4 1 0 -0.976551 0.000000 3.755966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.924000 0.000000 3 H 7.363779 0.966013 0.000000 4 H 7.379307 0.963846 1.524036 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8173049 0.5577862 0.5570666 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8456973832 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 off. Nuclear repulsion after empirical dispersion term = 32.8451109488 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003417 0.000000 -0.011355 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69675715 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009432 0.000000000 0.000518327 2 8 0.001722680 0.000000000 -0.001725386 3 1 -0.001753007 -0.000000000 0.001262373 4 1 0.000039758 -0.000000000 -0.000055313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753007 RMS 0.000952392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042695 RMS 0.000827354 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 403 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02445 R3 0.10616 -0.03324 0.62766 R4 -0.02582 0.01402 0.04901 0.59867 A1 -0.00985 -0.00032 0.08582 0.00482 0.15541 A2 -0.02347 0.02394 -0.12111 0.00175 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57534 0.68052 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95667023D-06 EMin= 6.63726176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825001 RMS(Int)= 0.00004124 Iteration 2 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.97419 -0.00071 0.00000 0.00000 -0.00000 14.97419 R2 13.91553 0.00019 0.00000 0.01603 0.01604 13.93156 R3 1.82550 -0.00204 0.00000 -0.00410 -0.00410 1.82140 R4 1.82141 0.00000 0.00000 -0.00001 -0.00001 1.82140 A1 1.82068 -0.00012 0.00000 0.00005 0.00005 1.82074 A2 2.13696 0.00026 0.00000 -0.00936 -0.00935 2.12761 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014933 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.476249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090656 0.000000 -3.570124 2 8 0 -0.222405 0.000000 4.352781 3 1 0 0.548595 -0.000000 3.774376 4 1 0 -0.973541 -0.000000 3.748805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.924000 0.000000 3 H 7.372266 0.963843 0.000000 4 H 7.371987 0.963842 1.522351 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7456153 0.5577765 0.5570585 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8555597842 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 off. Nuclear repulsion after empirical dispersion term = 32.8549733542 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003215 0.000000 -0.000631 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69676164 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008690 -0.000000000 0.000518173 2 8 0.000009979 -0.000000000 -0.000518944 3 1 -0.000001605 0.000000000 0.000000632 4 1 0.000000317 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518944 RMS 0.000211736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401415 RMS 0.000172397 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 403 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7043D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02444 R3 0.10616 -0.03325 0.62771 R4 -0.02582 0.01402 0.04900 0.59867 A1 -0.00986 -0.00031 0.08581 0.00482 0.15541 A2 -0.02347 0.02394 -0.12112 0.00176 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57544 0.68128 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65792135D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.97419 -0.00040 -0.00000 0.00000 0.00000 14.97419 R2 13.93156 -0.00012 0.00000 -0.00002 -0.00002 13.93155 R3 1.82140 -0.00007 -0.00000 -0.00000 -0.00000 1.82140 R4 1.82140 -0.00000 -0.00000 0.00000 0.00000 1.82140 A1 1.82074 -0.00000 0.00000 0.00000 0.00000 1.82074 A2 2.12761 -0.00017 -0.00000 0.00002 0.00001 2.12762 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.945856D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.924 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3723 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3205 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9029 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844705 RMS(Int)= 0.00407188 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00407184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407184 Iteration 1 RMS(Cart)= 0.00190701 RMS(Int)= 0.00091991 Iteration 2 RMS(Cart)= 0.00043083 RMS(Int)= 0.00099714 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103380 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104291 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104501 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104549 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088751 0.000000 -3.578769 2 8 0 -0.220053 0.000000 4.356145 3 1 0 0.547413 -0.000000 3.769483 4 1 0 -0.976616 -0.000000 3.758979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.936000 0.000000 3 H 7.375738 0.966010 0.000000 4 H 7.391268 0.963844 1.524065 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8007829 0.5560873 0.5553720 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8093006772 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 off. Nuclear repulsion after empirical dispersion term = 32.8087143695 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003415 -0.000000 -0.011355 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69674543 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009387 -0.000000000 0.000516038 2 8 0.001722712 -0.000000000 -0.001723026 3 1 -0.001753043 0.000000000 0.001262303 4 1 0.000039717 0.000000000 -0.000055315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753043 RMS 0.000951934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042385 RMS 0.000827073 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 404 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02444 R3 0.10616 -0.03325 0.62771 R4 -0.02582 0.01402 0.04900 0.59867 A1 -0.00986 -0.00031 0.08581 0.00482 0.15541 A2 -0.02347 0.02394 -0.12112 0.00176 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57536 0.68055 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95529351D-06 EMin= 6.63651170D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824918 RMS(Int)= 0.00004123 Iteration 2 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.99687 -0.00071 0.00000 0.00000 -0.00000 14.99687 R2 13.93812 0.00019 0.00000 0.01603 0.01604 13.95416 R3 1.82549 -0.00204 0.00000 -0.00410 -0.00410 1.82139 R4 1.82140 0.00000 0.00000 -0.00001 -0.00001 1.82139 A1 1.82074 -0.00012 0.00000 0.00005 0.00005 1.82079 A2 2.13710 0.00026 0.00000 -0.00936 -0.00935 2.12775 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014932 0.001800 NO RMS Displacement 0.008243 0.001200 NO Predicted change in Energy=-4.475571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090503 -0.000000 -3.579134 2 8 0 -0.222455 -0.000000 4.355769 3 1 0 0.548558 0.000000 3.777385 4 1 0 -0.973607 0.000000 3.751818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.936000 0.000000 3 H 7.384224 0.963841 0.000000 4 H 7.383950 0.963840 1.522380 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7289896 0.5560776 0.5553639 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.8191637336 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 off. Nuclear repulsion after empirical dispersion term = 32.8185774303 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003213 -0.000000 -0.000631 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69674991 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008651 0.000000000 0.000515889 2 8 0.000009976 0.000000000 -0.000516674 3 1 -0.000001664 -0.000000000 0.000000643 4 1 0.000000339 -0.000000000 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516674 RMS 0.000210806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399646 RMS 0.000171637 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 404 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7035D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00561 0.02444 R3 0.10616 -0.03325 0.62773 R4 -0.02583 0.01402 0.04898 0.59867 A1 -0.00986 -0.00031 0.08579 0.00482 0.15541 A2 -0.02347 0.02394 -0.12113 0.00176 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57546 0.68128 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65748471D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.99687 -0.00040 -0.00000 0.00000 0.00000 14.99687 R2 13.95416 -0.00012 0.00000 -0.00003 -0.00002 13.95414 R3 1.82139 -0.00007 -0.00000 -0.00000 -0.00000 1.82139 R4 1.82139 -0.00000 -0.00000 0.00000 0.00000 1.82139 A1 1.82079 -0.00000 0.00000 0.00000 0.00000 1.82079 A2 2.12775 -0.00017 -0.00000 0.00002 0.00001 2.12776 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.846207D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.936 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3842 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3238 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.911 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844749 RMS(Int)= 0.00407185 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00407180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407180 Iteration 1 RMS(Cart)= 0.00190708 RMS(Int)= 0.00091988 Iteration 2 RMS(Cart)= 0.00043084 RMS(Int)= 0.00099711 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103377 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104288 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104498 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104546 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088600 0.000000 -3.587779 2 8 0 -0.220101 -0.000000 4.359133 3 1 0 0.547376 0.000000 3.772491 4 1 0 -0.976682 0.000000 3.761994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.948000 0.000000 3 H 7.387695 0.966007 0.000000 4 H 7.403232 0.963841 1.524094 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7842665 0.5543961 0.5536852 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7730154076 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 off. Nuclear repulsion after empirical dispersion term = 32.7724292252 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003413 0.000000 -0.011355 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69673375 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009341 0.000000000 0.000513722 2 8 0.001722765 0.000000000 -0.001720655 3 1 -0.001753110 -0.000000000 0.001262252 4 1 0.000039686 -0.000000000 -0.000055319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753110 RMS 0.000951485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042103 RMS 0.000826802 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 405 out of 501 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 R4 A1 R1 0.04708 R2 -0.00561 0.02444 R3 0.10616 -0.03325 0.62773 R4 -0.02583 0.01402 0.04898 0.59867 A1 -0.00986 -0.00031 0.08579 0.00482 0.15541 A2 -0.02347 0.02394 -0.12113 0.00176 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57538 0.68055 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95410150D-06 EMin= 6.63607177D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824762 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.01954 -0.00070 0.00000 0.00000 -0.00000 15.01954 R2 13.96072 0.00019 0.00000 0.01603 0.01603 13.97675 R3 1.82549 -0.00204 0.00000 -0.00410 -0.00410 1.82139 R4 1.82140 0.00000 0.00000 -0.00001 -0.00001 1.82139 A1 1.82080 -0.00012 0.00000 0.00005 0.00005 1.82085 A2 2.13724 0.00026 0.00000 -0.00936 -0.00935 2.12789 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-4.474986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090349 0.000000 -3.588144 2 8 0 -0.222503 0.000000 4.358757 3 1 0 0.548520 -0.000000 3.780392 4 1 0 -0.973674 -0.000000 3.754833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.948000 0.000000 3 H 7.396179 0.963838 0.000000 4 H 7.395916 0.963837 1.522409 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7123882 0.5543865 0.5536771 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7828792550 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 off. Nuclear repulsion after empirical dispersion term = 32.7822930770 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003210 0.000000 -0.000631 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69673824 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008611 -0.000000000 0.000513576 2 8 0.000009984 -0.000000000 -0.000514383 3 1 -0.000001734 0.000000000 0.000000660 4 1 0.000000360 0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514383 RMS 0.000209866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397855 RMS 0.000170868 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 405 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7023D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00561 0.02445 R3 0.10614 -0.03325 0.62771 R4 -0.02583 0.01402 0.04896 0.59867 A1 -0.00986 -0.00031 0.08577 0.00481 0.15541 A2 -0.02347 0.02394 -0.12112 0.00176 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57547 0.68124 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65746060D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.01954 -0.00040 -0.00000 0.00000 0.00000 15.01954 R2 13.97675 -0.00012 0.00000 -0.00003 -0.00002 13.97673 R3 1.82139 -0.00007 -0.00000 -0.00000 -0.00000 1.82139 R4 1.82139 -0.00000 -0.00000 0.00000 0.00000 1.82139 A1 1.82085 -0.00000 0.00000 0.00000 0.00000 1.82085 A2 2.12789 -0.00017 -0.00000 0.00002 0.00002 2.12791 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.720519D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.948 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3962 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.327 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9193 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844792 RMS(Int)= 0.00407181 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00407177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407177 Iteration 1 RMS(Cart)= 0.00190715 RMS(Int)= 0.00091986 Iteration 2 RMS(Cart)= 0.00043085 RMS(Int)= 0.00099709 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103375 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104286 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104496 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104543 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088449 0.000000 -3.596790 2 8 0 -0.220148 0.000000 4.362121 3 1 0 0.547338 -0.000000 3.775496 4 1 0 -0.976749 -0.000000 3.765011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.960000 0.000000 3 H 7.399650 0.966005 0.000000 4 H 7.415200 0.963838 1.524123 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7677595 0.5527126 0.5520060 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7368410680 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 off. Nuclear repulsion after empirical dispersion term = 32.7362550094 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003412 -0.000000 -0.011356 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69672213 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009294 -0.000000000 0.000511381 2 8 0.001722833 -0.000000000 -0.001718271 3 1 -0.001753205 0.000000000 0.001262221 4 1 0.000039665 0.000000000 -0.000055330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753205 RMS 0.000951042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041846 RMS 0.000826540 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 406 out of 501 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 R4 A1 R1 0.04708 R2 -0.00561 0.02445 R3 0.10614 -0.03325 0.62771 R4 -0.02583 0.01402 0.04896 0.59867 A1 -0.00986 -0.00031 0.08577 0.00481 0.15541 A2 -0.02347 0.02394 -0.12112 0.00176 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57539 0.68052 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95327758D-06 EMin= 6.63604180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824558 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.04222 -0.00070 0.00000 0.00000 -0.00000 15.04222 R2 13.98331 0.00019 0.00000 0.01602 0.01603 13.99934 R3 1.82548 -0.00204 0.00000 -0.00410 -0.00410 1.82139 R4 1.82139 0.00000 0.00000 -0.00001 -0.00001 1.82138 A1 1.82085 -0.00012 0.00000 0.00005 0.00005 1.82091 A2 2.13739 0.00026 0.00000 -0.00935 -0.00935 2.12804 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014927 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-4.474586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090195 -0.000000 -3.597154 2 8 0 -0.222550 -0.000000 4.361745 3 1 0 0.548481 0.000000 3.783395 4 1 0 -0.973743 0.000000 3.757852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.960000 0.000000 3 H 7.408131 0.963835 0.000000 4 H 7.407886 0.963835 1.522438 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6958391 0.5527030 0.5519979 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7467059620 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 off. Nuclear repulsion after empirical dispersion term = 32.7461199077 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003207 -0.000000 -0.000631 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69672661 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008569 0.000000000 0.000511234 2 8 0.000009987 0.000000000 -0.000512064 3 1 -0.000001793 -0.000000000 0.000000674 4 1 0.000000375 -0.000000000 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512064 RMS 0.000208915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396038 RMS 0.000170087 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 406 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7007D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00561 0.02445 R3 0.10613 -0.03325 0.62765 R4 -0.02583 0.01403 0.04894 0.59867 A1 -0.00987 -0.00030 0.08575 0.00481 0.15540 A2 -0.02346 0.02394 -0.12111 0.00177 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57548 0.68118 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65792042D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.04222 -0.00040 -0.00000 0.00000 0.00000 15.04222 R2 13.99934 -0.00011 0.00000 -0.00003 -0.00002 13.99932 R3 1.82139 -0.00007 -0.00000 -0.00000 -0.00000 1.82138 R4 1.82138 -0.00000 -0.00000 0.00000 0.00000 1.82138 A1 1.82091 -0.00000 0.00000 0.00000 0.00000 1.82091 A2 2.12804 -0.00017 -0.00000 0.00002 0.00002 2.12806 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.576698D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.96 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4081 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3302 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9278 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844834 RMS(Int)= 0.00407179 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00407175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407175 Iteration 1 RMS(Cart)= 0.00190722 RMS(Int)= 0.00091984 Iteration 2 RMS(Cart)= 0.00043086 RMS(Int)= 0.00099707 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103372 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104283 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104493 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104541 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088297 0.000000 -3.605800 2 8 0 -0.220194 -0.000000 4.365109 3 1 0 0.547300 0.000000 3.778497 4 1 0 -0.976817 0.000000 3.768032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.972000 0.000000 3 H 7.411600 0.966002 0.000000 4 H 7.427171 0.963836 1.524152 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7512751 0.5510368 0.5503344 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7007771877 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 off. Nuclear repulsion after empirical dispersion term = 32.7001912515 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003411 0.000000 -0.011356 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69671056 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009246 0.000000000 0.000509014 2 8 0.001722912 0.000000000 -0.001715874 3 1 -0.001753321 -0.000000000 0.001262211 4 1 0.000039655 -0.000000000 -0.000055351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753321 RMS 0.000950604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041608 RMS 0.000826286 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 407 out of 501 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 R4 A1 R1 0.04708 R2 -0.00561 0.02445 R3 0.10613 -0.03325 0.62765 R4 -0.02583 0.01403 0.04894 0.59867 A1 -0.00987 -0.00030 0.08575 0.00481 0.15540 A2 -0.02346 0.02394 -0.12111 0.00177 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57540 0.68045 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95284043D-06 EMin= 6.63649345D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824306 RMS(Int)= 0.00004118 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.06490 -0.00070 0.00000 0.00000 -0.00000 15.06490 R2 14.00589 0.00019 0.00000 0.01602 0.01602 14.02192 R3 1.82548 -0.00204 0.00000 -0.00410 -0.00410 1.82138 R4 1.82139 0.00000 0.00000 -0.00001 -0.00001 1.82138 A1 1.82091 -0.00012 0.00000 0.00005 0.00005 1.82096 A2 2.13754 0.00026 0.00000 -0.00935 -0.00934 2.12819 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014924 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-4.474380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.090039 0.000000 -3.606164 2 8 0 -0.222596 0.000000 4.364733 3 1 0 0.548441 -0.000000 3.786394 4 1 0 -0.973813 -0.000000 3.760875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.972000 0.000000 3 H 7.420079 0.963833 0.000000 4 H 7.419860 0.963832 1.522467 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6793274 0.5510273 0.5503264 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.7106433244 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 off. Nuclear repulsion after empirical dispersion term = 32.7100573924 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003203 0.000000 -0.000630 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69671505 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008527 -0.000000000 0.000508863 2 8 0.000009982 -0.000000000 -0.000509712 3 1 -0.000001844 0.000000000 0.000000686 4 1 0.000000389 0.000000000 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509712 RMS 0.000207951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394200 RMS 0.000169297 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 407 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6988D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10611 -0.03325 0.62756 R4 -0.02584 0.01403 0.04891 0.59867 A1 -0.00987 -0.00030 0.08572 0.00481 0.15540 A2 -0.02346 0.02394 -0.12110 0.00177 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57548 0.68108 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65878626D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.06490 -0.00039 -0.00000 0.00000 0.00000 15.06490 R2 14.02192 -0.00011 0.00000 -0.00003 -0.00003 14.02189 R3 1.82138 -0.00007 -0.00000 -0.00000 -0.00000 1.82138 R4 1.82138 -0.00000 -0.00000 0.00000 0.00000 1.82138 A1 1.82096 -0.00000 0.00000 0.00000 0.00000 1.82096 A2 2.12819 -0.00016 -0.00000 0.00002 0.00002 2.12821 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.442706D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.972 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4201 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3334 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9366 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844876 RMS(Int)= 0.00407177 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00407173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407173 Iteration 1 RMS(Cart)= 0.00190729 RMS(Int)= 0.00091983 Iteration 2 RMS(Cart)= 0.00043087 RMS(Int)= 0.00099705 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103371 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104282 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104492 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104539 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088143 0.000000 -3.614810 2 8 0 -0.220237 0.000000 4.368097 3 1 0 0.547260 -0.000000 3.781494 4 1 0 -0.976886 -0.000000 3.771057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.984000 0.000000 3 H 7.423547 0.965999 0.000000 4 H 7.439146 0.963833 1.524182 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7348614 0.5493686 0.5486704 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.6648234081 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 off. Nuclear repulsion after empirical dispersion term = 32.6642375928 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003410 -0.000000 -0.011356 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69669905 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009198 -0.000000000 0.000506621 2 8 0.001722993 -0.000000000 -0.001713462 3 1 -0.001753436 0.000000000 0.001262221 4 1 0.000039641 0.000000000 -0.000055381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753436 RMS 0.000950166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041371 RMS 0.000826033 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 408 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10611 -0.03325 0.62756 R4 -0.02584 0.01403 0.04891 0.59867 A1 -0.00987 -0.00030 0.08572 0.00481 0.15540 A2 -0.02346 0.02394 -0.12110 0.00177 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57540 0.68036 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95269997D-06 EMin= 6.63735053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824017 RMS(Int)= 0.00004115 Iteration 2 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.08757 -0.00070 0.00000 0.00000 -0.00000 15.08757 R2 14.02847 0.00019 0.00000 0.01601 0.01602 14.04449 R3 1.82547 -0.00204 0.00000 -0.00410 -0.00410 1.82138 R4 1.82138 0.00000 0.00000 -0.00001 -0.00001 1.82137 A1 1.82096 -0.00012 0.00000 0.00005 0.00005 1.82102 A2 2.13769 0.00026 0.00000 -0.00935 -0.00934 2.12835 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014919 0.001800 NO RMS Displacement 0.008234 0.001200 NO Predicted change in Energy=-4.474322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089883 -0.000000 -3.615174 2 8 0 -0.222639 -0.000000 4.367722 3 1 0 0.548399 0.000000 3.789389 4 1 0 -0.973884 0.000000 3.763902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.984000 0.000000 3 H 7.432023 0.963830 0.000000 4 H 7.431838 0.963829 1.522496 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6628681 0.5493591 0.5486625 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.6746908946 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 off. Nuclear repulsion after empirical dispersion term = 32.6741050836 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003200 -0.000000 -0.000630 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69670353 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008484 0.000000000 0.000506466 2 8 0.000009961 0.000000000 -0.000507324 3 1 -0.000001878 -0.000000000 0.000000693 4 1 0.000000401 -0.000000000 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507324 RMS 0.000206974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392343 RMS 0.000168500 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 408 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6966D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10609 -0.03325 0.62745 R4 -0.02584 0.01404 0.04888 0.59867 A1 -0.00988 -0.00030 0.08569 0.00481 0.15540 A2 -0.02346 0.02394 -0.12108 0.00178 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57548 0.68097 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65986432D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.08757 -0.00039 -0.00000 0.00000 0.00000 15.08757 R2 14.04449 -0.00011 0.00000 -0.00003 -0.00003 14.04446 R3 1.82138 -0.00007 -0.00000 -0.00000 -0.00000 1.82137 R4 1.82137 -0.00000 -0.00000 0.00000 0.00000 1.82137 A1 1.82102 -0.00000 0.00000 0.00000 0.00000 1.82102 A2 2.12835 -0.00016 -0.00000 0.00002 0.00002 2.12837 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-7.347201D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.984 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.432 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3366 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9457 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844917 RMS(Int)= 0.00407175 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00407171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407171 Iteration 1 RMS(Cart)= 0.00190737 RMS(Int)= 0.00091982 Iteration 2 RMS(Cart)= 0.00043089 RMS(Int)= 0.00099704 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103369 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104280 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104490 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104538 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087989 0.000000 -3.623820 2 8 0 -0.220280 -0.000000 4.371085 3 1 0 0.547219 0.000000 3.784488 4 1 0 -0.976957 0.000000 3.774085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.996000 0.000000 3 H 7.435491 0.965997 0.000000 4 H 7.451125 0.963830 1.524211 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7185604 0.5477080 0.5470140 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.6289793660 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 off. Nuclear repulsion after empirical dispersion term = 32.6283936703 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003408 0.000000 -0.011356 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69668759 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009149 0.000000000 0.000504203 2 8 0.001723065 0.000000000 -0.001711035 3 1 -0.001753526 -0.000000000 0.001262246 4 1 0.000039610 -0.000000000 -0.000055414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753526 RMS 0.000949722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041115 RMS 0.000825772 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 409 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02445 R3 0.10609 -0.03325 0.62745 R4 -0.02584 0.01404 0.04888 0.59867 A1 -0.00988 -0.00030 0.08569 0.00481 0.15540 A2 -0.02346 0.02394 -0.12108 0.00178 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57540 0.68025 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95275377D-06 EMin= 6.63842090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823726 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.11025 -0.00070 0.00000 0.00000 -0.00000 15.11025 R2 14.05104 0.00019 0.00000 0.01601 0.01601 14.06705 R3 1.82547 -0.00204 0.00000 -0.00410 -0.00410 1.82137 R4 1.82138 0.00000 0.00000 -0.00001 -0.00001 1.82137 A1 1.82102 -0.00012 0.00000 0.00005 0.00005 1.82107 A2 2.13785 0.00027 0.00000 -0.00934 -0.00934 2.12852 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014915 0.001800 NO RMS Displacement 0.008231 0.001200 NO Predicted change in Energy=-4.474362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089726 0.000000 -3.624185 2 8 0 -0.222681 0.000000 4.370710 3 1 0 0.548356 -0.000000 3.792381 4 1 0 -0.973956 -0.000000 3.766932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 7.996000 0.000000 3 H 7.443963 0.963828 0.000000 4 H 7.443821 0.963826 1.522525 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6464954 0.5476985 0.5470060 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.6388482706 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 off. Nuclear repulsion after empirical dispersion term = 32.6382625790 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003197 0.000000 -0.000630 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69669207 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008439 -0.000000000 0.000504043 2 8 0.000009916 -0.000000000 -0.000504899 3 1 -0.000001879 0.000000000 0.000000691 4 1 0.000000403 0.000000000 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504899 RMS 0.000205985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390466 RMS 0.000167694 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 409 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6945D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02446 R3 0.10607 -0.03326 0.62734 R4 -0.02585 0.01404 0.04885 0.59867 A1 -0.00988 -0.00030 0.08566 0.00481 0.15539 A2 -0.02345 0.02394 -0.12106 0.00179 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57548 0.68085 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66097568D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.11025 -0.00039 -0.00000 0.00000 0.00000 15.11025 R2 14.06705 -0.00011 0.00000 -0.00003 -0.00003 14.06702 R3 1.82137 -0.00007 -0.00000 -0.00000 -0.00000 1.82137 R4 1.82137 -0.00000 -0.00000 0.00000 0.00000 1.82137 A1 1.82107 -0.00000 0.00000 0.00000 0.00000 1.82108 A2 2.12852 -0.00016 -0.00000 0.00002 0.00002 2.12854 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-7.294731D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.996 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.444 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3398 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.955 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844958 RMS(Int)= 0.00407174 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00407170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407170 Iteration 1 RMS(Cart)= 0.00190745 RMS(Int)= 0.00091981 Iteration 2 RMS(Cart)= 0.00043090 RMS(Int)= 0.00099703 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103368 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104279 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104489 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104537 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087835 0.000000 -3.632831 2 8 0 -0.220320 0.000000 4.374073 3 1 0 0.547176 -0.000000 3.787478 4 1 0 -0.977028 -0.000000 3.777117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.008000 0.000000 3 H 7.447431 0.965994 0.000000 4 H 7.463108 0.963828 1.524239 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7023714 0.5460548 0.5453650 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.5932445771 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 off. Nuclear repulsion after empirical dispersion term = 32.5926589995 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003406 -0.000000 -0.011357 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69667619 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009100 -0.000000000 0.000501759 2 8 0.001723122 -0.000000000 -0.001708591 3 1 -0.001753587 0.000000000 0.001262281 4 1 0.000039565 0.000000000 -0.000055449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753587 RMS 0.000949269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040837 RMS 0.000825502 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 410 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02446 R3 0.10607 -0.03326 0.62734 R4 -0.02585 0.01404 0.04885 0.59867 A1 -0.00988 -0.00030 0.08566 0.00481 0.15539 A2 -0.02345 0.02394 -0.12106 0.00179 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57540 0.68013 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95295231D-06 EMin= 6.63952606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823472 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.13293 -0.00069 0.00000 0.00000 -0.00000 15.13293 R2 14.07360 0.00019 0.00000 0.01600 0.01601 14.08961 R3 1.82546 -0.00204 0.00000 -0.00410 -0.00410 1.82137 R4 1.82137 0.00000 0.00000 -0.00001 -0.00001 1.82136 A1 1.82108 -0.00012 0.00000 0.00005 0.00005 1.82113 A2 2.13802 0.00027 0.00000 -0.00934 -0.00933 2.12868 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014911 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-4.474474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089568 -0.000000 -3.633195 2 8 0 -0.222722 -0.000000 4.373698 3 1 0 0.548312 0.000000 3.795369 4 1 0 -0.974029 0.000000 3.769965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.008000 0.000000 3 H 7.455900 0.963825 0.000000 4 H 7.455806 0.963824 1.522554 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6302146 0.5460454 0.5453571 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.6031149573 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 off. Nuclear repulsion after empirical dispersion term = 32.6025293838 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003193 -0.000000 -0.000629 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69668067 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008394 0.000000000 0.000501595 2 8 0.000009848 0.000000000 -0.000502439 3 1 -0.000001845 -0.000000000 0.000000682 4 1 0.000000392 -0.000000000 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502439 RMS 0.000204983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388570 RMS 0.000166879 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 410 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6926D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02446 R3 0.10605 -0.03326 0.62724 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00989 -0.00029 0.08563 0.00481 0.15539 A2 -0.02345 0.02394 -0.12104 0.00179 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57548 0.68074 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66197649D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.13293 -0.00039 -0.00000 0.00000 0.00000 15.13293 R2 14.08961 -0.00011 0.00000 -0.00003 -0.00003 14.08958 R3 1.82137 -0.00007 -0.00000 -0.00000 -0.00000 1.82136 R4 1.82136 -0.00000 -0.00000 0.00000 0.00000 1.82136 A1 1.82113 -0.00000 0.00000 0.00000 0.00000 1.82113 A2 2.12868 -0.00016 -0.00000 0.00002 0.00002 2.12870 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.280052D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.008 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4559 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.343 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9646 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844998 RMS(Int)= 0.00407173 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00407169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407169 Iteration 1 RMS(Cart)= 0.00190754 RMS(Int)= 0.00091981 Iteration 2 RMS(Cart)= 0.00043092 RMS(Int)= 0.00099702 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103368 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104279 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104489 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104536 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087679 0.000000 -3.641841 2 8 0 -0.220360 -0.000000 4.377062 3 1 0 0.547133 0.000000 3.790466 4 1 0 -0.977100 0.000000 3.780151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.020000 0.000000 3 H 7.459368 0.965991 0.000000 4 H 7.475094 0.963825 1.524268 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6862806 0.5444092 0.5437235 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.5576185247 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 off. Nuclear repulsion after empirical dispersion term = 32.5570330638 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003404 0.000000 -0.011357 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69666484 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009050 0.000000000 0.000499290 2 8 0.001723165 0.000000000 -0.001706128 3 1 -0.001753623 -0.000000000 0.001262323 4 1 0.000039507 -0.000000000 -0.000055485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753623 RMS 0.000948808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040536 RMS 0.000825223 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 411 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02446 R3 0.10605 -0.03326 0.62724 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00989 -0.00029 0.08563 0.00481 0.15539 A2 -0.02345 0.02394 -0.12104 0.00179 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57540 0.68002 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95326399D-06 EMin= 6.64052242D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823285 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.15560 -0.00069 0.00000 0.00000 -0.00000 15.15560 R2 14.09616 0.00019 0.00000 0.01600 0.01600 14.11216 R3 1.82546 -0.00204 0.00000 -0.00410 -0.00410 1.82136 R4 1.82137 0.00000 0.00000 -0.00001 -0.00001 1.82136 A1 1.82113 -0.00012 0.00000 0.00005 0.00005 1.82118 A2 2.13818 0.00027 0.00000 -0.00934 -0.00933 2.12885 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014909 0.001800 NO RMS Displacement 0.008227 0.001200 NO Predicted change in Energy=-4.474641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089409 0.000000 -3.642205 2 8 0 -0.222762 0.000000 4.376687 3 1 0 0.548268 -0.000000 3.798356 4 1 0 -0.974103 -0.000000 3.773000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.020000 0.000000 3 H 7.467836 0.963822 0.000000 4 H 7.467794 0.963821 1.522582 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6140143 0.5443998 0.5437156 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.5674904128 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 off. Nuclear repulsion after empirical dispersion term = 32.5669049560 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003190 0.000000 -0.000629 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69666932 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008348 -0.000000000 0.000499122 2 8 0.000009761 -0.000000000 -0.000499949 3 1 -0.000001784 0.000000000 0.000000667 4 1 0.000000371 0.000000000 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499949 RMS 0.000203969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386654 RMS 0.000166056 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 411 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6911D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02446 R3 0.10603 -0.03326 0.62716 R4 -0.02585 0.01405 0.04880 0.59867 A1 -0.00989 -0.00029 0.08561 0.00480 0.15539 A2 -0.02345 0.02394 -0.12102 0.00180 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57548 0.68066 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66275666D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.15560 -0.00039 -0.00000 0.00000 0.00000 15.15560 R2 14.11216 -0.00011 0.00000 -0.00003 -0.00003 14.11214 R3 1.82136 -0.00007 -0.00000 -0.00000 -0.00000 1.82136 R4 1.82136 -0.00000 -0.00000 0.00000 0.00000 1.82136 A1 1.82118 -0.00000 0.00000 0.00000 0.00000 1.82119 A2 2.12885 -0.00016 -0.00000 0.00002 0.00002 2.12887 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.294614D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.02 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4678 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3462 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9742 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845038 RMS(Int)= 0.00407172 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00407168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407168 Iteration 1 RMS(Cart)= 0.00190762 RMS(Int)= 0.00091980 Iteration 2 RMS(Cart)= 0.00043094 RMS(Int)= 0.00099702 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103367 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104278 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104488 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104536 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087524 0.000000 -3.650851 2 8 0 -0.220399 0.000000 4.380050 3 1 0 0.547089 -0.000000 3.793453 4 1 0 -0.977173 -0.000000 3.783186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.032000 0.000000 3 H 7.471304 0.965989 0.000000 4 H 7.487081 0.963822 1.524297 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6702721 0.5427709 0.5420893 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.5221006907 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 off. Nuclear repulsion after empirical dispersion term = 32.5215153453 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003402 -0.000000 -0.011357 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69665355 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008999 -0.000000000 0.000496798 2 8 0.001723196 -0.000000000 -0.001703645 3 1 -0.001753637 0.000000000 0.001262370 4 1 0.000039441 0.000000000 -0.000055523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753637 RMS 0.000948339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040215 RMS 0.000824936 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 412 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02446 R3 0.10603 -0.03326 0.62716 R4 -0.02585 0.01405 0.04880 0.59867 A1 -0.00989 -0.00029 0.08561 0.00480 0.15539 A2 -0.02345 0.02394 -0.12102 0.00180 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57540 0.67994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95365659D-06 EMin= 6.64130005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823187 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.17828 -0.00069 0.00000 0.00000 -0.00000 15.17828 R2 14.11872 0.00019 0.00000 0.01599 0.01600 14.13472 R3 1.82545 -0.00204 0.00000 -0.00410 -0.00410 1.82136 R4 1.82136 0.00000 0.00000 -0.00001 -0.00001 1.82135 A1 1.82119 -0.00012 0.00000 0.00005 0.00005 1.82124 A2 2.13835 0.00027 0.00000 -0.00934 -0.00933 2.12902 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014908 0.001800 NO RMS Displacement 0.008226 0.001200 NO Predicted change in Energy=-4.474848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089251 -0.000000 -3.651214 2 8 0 -0.222801 -0.000000 4.379675 3 1 0 0.548223 0.000000 3.801341 4 1 0 -0.974177 0.000000 3.776036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.032000 0.000000 3 H 7.479770 0.963820 0.000000 4 H 7.479783 0.963818 1.522611 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5978813 0.5427616 0.5420815 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.5319740883 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 off. Nuclear repulsion after empirical dispersion term = 32.5313887469 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003188 -0.000000 -0.000629 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69665803 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008301 0.000000000 0.000496625 2 8 0.000009661 0.000000000 -0.000497430 3 1 -0.000001703 -0.000000000 0.000000648 4 1 0.000000343 -0.000000000 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497430 RMS 0.000202945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384720 RMS 0.000165226 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 412 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6902D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03327 0.62712 R4 -0.02586 0.01405 0.04878 0.59867 A1 -0.00989 -0.00029 0.08560 0.00480 0.15539 A2 -0.02345 0.02395 -0.12102 0.00180 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57549 0.68061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66324130D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.17828 -0.00038 -0.00000 0.00000 0.00000 15.17828 R2 14.13472 -0.00011 0.00000 -0.00003 -0.00002 14.13469 R3 1.82136 -0.00007 -0.00000 -0.00000 -0.00000 1.82135 R4 1.82135 -0.00000 -0.00000 0.00000 0.00000 1.82135 A1 1.82124 -0.00000 0.00000 0.00000 0.00000 1.82124 A2 2.12902 -0.00016 -0.00000 0.00002 0.00002 2.12904 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.328395D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.032 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4798 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3494 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.984 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845078 RMS(Int)= 0.00407172 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00407168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407168 Iteration 1 RMS(Cart)= 0.00190771 RMS(Int)= 0.00091980 Iteration 2 RMS(Cart)= 0.00043096 RMS(Int)= 0.00099701 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103367 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104278 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104488 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104535 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087368 0.000000 -3.659861 2 8 0 -0.220438 -0.000000 4.383038 3 1 0 0.547045 0.000000 3.796438 4 1 0 -0.977246 0.000000 3.786223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.044000 0.000000 3 H 7.483239 0.965986 0.000000 4 H 7.499069 0.963820 1.524325 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6543294 0.5411401 0.5404626 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4866905589 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 off. Nuclear repulsion after empirical dispersion term = 32.4861053276 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003400 0.000000 -0.011358 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69664231 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008948 0.000000000 0.000494283 2 8 0.001723216 0.000000000 -0.001701138 3 1 -0.001753636 -0.000000000 0.001262417 4 1 0.000039368 -0.000000000 -0.000055561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753636 RMS 0.000947862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039878 RMS 0.000824643 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 413 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03327 0.62712 R4 -0.02586 0.01405 0.04878 0.59867 A1 -0.00989 -0.00029 0.08560 0.00480 0.15539 A2 -0.02345 0.02395 -0.12102 0.00180 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57541 0.67988 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95409490D-06 EMin= 6.64178411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823189 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.20096 -0.00069 0.00000 0.00000 -0.00000 15.20096 R2 14.14127 0.00019 0.00000 0.01599 0.01600 14.15727 R3 1.82545 -0.00204 0.00000 -0.00410 -0.00410 1.82135 R4 1.82136 0.00000 0.00000 -0.00001 -0.00001 1.82135 A1 1.82124 -0.00012 0.00000 0.00005 0.00005 1.82130 A2 2.13852 0.00027 0.00000 -0.00933 -0.00933 2.12919 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014908 0.001800 NO RMS Displacement 0.008226 0.001200 NO Predicted change in Energy=-4.475078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.089092 0.000000 -3.660224 2 8 0 -0.222841 0.000000 4.382663 3 1 0 0.548178 -0.000000 3.804327 4 1 0 -0.974251 -0.000000 3.779072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.044000 0.000000 3 H 7.491705 0.963817 0.000000 4 H 7.491771 0.963816 1.522639 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5818029 0.5411308 0.5404548 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4965654384 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 off. Nuclear repulsion after empirical dispersion term = 32.4959802110 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003186 0.000000 -0.000628 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69664680 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008253 -0.000000000 0.000494107 2 8 0.000009553 -0.000000000 -0.000494888 3 1 -0.000001611 0.000000000 0.000000626 4 1 0.000000311 0.000000000 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494888 RMS 0.000201911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382769 RMS 0.000164388 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 413 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6899D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03327 0.62711 R4 -0.02586 0.01406 0.04876 0.59867 A1 -0.00989 -0.00029 0.08559 0.00480 0.15539 A2 -0.02345 0.02395 -0.12102 0.00181 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57550 0.68059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66338958D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.20096 -0.00038 -0.00000 0.00000 0.00000 15.20096 R2 14.15727 -0.00011 0.00000 -0.00003 -0.00002 14.15725 R3 1.82135 -0.00007 -0.00000 -0.00000 -0.00000 1.82135 R4 1.82135 -0.00000 -0.00000 0.00000 0.00000 1.82135 A1 1.82130 -0.00000 0.00000 0.00000 0.00000 1.82130 A2 2.12919 -0.00016 -0.00000 0.00002 0.00002 2.12921 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.371835D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.044 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4917 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3525 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9937 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845117 RMS(Int)= 0.00407171 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00407167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407167 Iteration 1 RMS(Cart)= 0.00190779 RMS(Int)= 0.00091979 Iteration 2 RMS(Cart)= 0.00043097 RMS(Int)= 0.00099701 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103366 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104277 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104487 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104535 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087212 0.000000 -3.668871 2 8 0 -0.220476 0.000000 4.386027 3 1 0 0.547000 -0.000000 3.799424 4 1 0 -0.977319 -0.000000 3.789259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.056000 0.000000 3 H 7.495175 0.965983 0.000000 4 H 7.511058 0.963817 1.524353 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6384368 0.5395166 0.5388431 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4513876183 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 off. Nuclear repulsion after empirical dispersion term = 32.4508024997 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003398 -0.000000 -0.011358 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69663113 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008896 -0.000000000 0.000491747 2 8 0.001723228 -0.000000000 -0.001698607 3 1 -0.001753623 0.000000000 0.001262461 4 1 0.000039291 0.000000000 -0.000055602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753623 RMS 0.000947379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039528 RMS 0.000824343 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 414 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03327 0.62711 R4 -0.02586 0.01406 0.04876 0.59867 A1 -0.00989 -0.00029 0.08559 0.00480 0.15539 A2 -0.02345 0.02395 -0.12102 0.00181 -0.02397 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57542 0.67987 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95454168D-06 EMin= 6.64193366D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823294 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.22363 -0.00069 0.00000 0.00000 -0.00000 15.22363 R2 14.16383 0.00019 0.00000 0.01599 0.01600 14.17983 R3 1.82544 -0.00204 0.00000 -0.00410 -0.00410 1.82134 R4 1.82135 0.00000 0.00000 -0.00001 -0.00001 1.82134 A1 1.82130 -0.00012 0.00000 0.00005 0.00005 1.82135 A2 2.13869 0.00027 0.00000 -0.00934 -0.00933 2.12936 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014910 0.001800 NO RMS Displacement 0.008227 0.001200 NO Predicted change in Energy=-4.475310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088934 -0.000000 -3.669234 2 8 0 -0.222881 -0.000000 4.385652 3 1 0 0.548133 0.000000 3.807314 4 1 0 -0.974325 0.000000 3.782106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.056000 0.000000 3 H 7.503641 0.963814 0.000000 4 H 7.503759 0.963813 1.522667 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5657681 0.5395074 0.5388353 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4612639245 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 off. Nuclear repulsion after empirical dispersion term = 32.4606788099 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003184 -0.000000 -0.000628 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69663562 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008203 0.000000000 0.000491568 2 8 0.000009442 0.000000000 -0.000492324 3 1 -0.000001516 -0.000000000 0.000000605 4 1 0.000000277 -0.000000000 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492324 RMS 0.000200869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380803 RMS 0.000163543 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 414 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6903D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03328 0.62715 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08559 0.00480 0.15539 A2 -0.02345 0.02395 -0.12103 0.00181 -0.02397 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57552 0.68061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66319162D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.22363 -0.00038 -0.00000 0.00000 0.00000 15.22363 R2 14.17983 -0.00011 0.00000 -0.00002 -0.00002 14.17981 R3 1.82134 -0.00007 -0.00000 -0.00000 -0.00000 1.82134 R4 1.82134 -0.00000 -0.00000 0.00000 0.00000 1.82134 A1 1.82135 -0.00000 0.00000 0.00000 0.00000 1.82135 A2 2.12936 -0.00016 -0.00000 0.00002 0.00001 2.12937 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.416938D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.056 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5036 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3557 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0032 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845157 RMS(Int)= 0.00407171 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00407167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407167 Iteration 1 RMS(Cart)= 0.00190788 RMS(Int)= 0.00091979 Iteration 2 RMS(Cart)= 0.00043099 RMS(Int)= 0.00099701 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103366 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104277 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104487 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104534 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087056 0.000000 -3.677881 2 8 0 -0.220516 -0.000000 4.389015 3 1 0 0.546957 0.000000 3.802411 4 1 0 -0.977391 0.000000 3.792293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.068000 0.000000 3 H 7.507112 0.965981 0.000000 4 H 7.523045 0.963814 1.524382 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6225806 0.5379004 0.5372309 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4161913624 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 off. Nuclear repulsion after empirical dispersion term = 32.4156063553 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003396 0.000000 -0.011358 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69662001 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008843 0.000000000 0.000489194 2 8 0.001723234 0.000000000 -0.001696050 3 1 -0.001753605 -0.000000000 0.001262499 4 1 0.000039214 -0.000000000 -0.000055643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753605 RMS 0.000946889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039167 RMS 0.000824039 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 415 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10603 -0.03328 0.62715 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08559 0.00480 0.15539 A2 -0.02345 0.02395 -0.12103 0.00181 -0.02397 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57544 0.67989 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95496103D-06 EMin= 6.64173862D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823496 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.24631 -0.00068 0.00000 0.00000 -0.00000 15.24631 R2 14.18639 0.00019 0.00000 0.01600 0.01600 14.20239 R3 1.82544 -0.00204 0.00000 -0.00410 -0.00410 1.82134 R4 1.82134 0.00000 0.00000 -0.00001 -0.00001 1.82134 A1 1.82135 -0.00012 0.00000 0.00005 0.00005 1.82140 A2 2.13885 0.00027 0.00000 -0.00934 -0.00933 2.12952 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014914 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-4.475528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088776 0.000000 -3.678244 2 8 0 -0.222922 0.000000 4.388640 3 1 0 0.548089 -0.000000 3.810303 4 1 0 -0.974398 -0.000000 3.785139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.068000 0.000000 3 H 7.515580 0.963812 0.000000 4 H 7.515744 0.963810 1.522695 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5497682 0.5378912 0.5372231 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.4260690172 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 off. Nuclear repulsion after empirical dispersion term = 32.4254840140 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003183 0.000000 -0.000628 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69662450 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008152 -0.000000000 0.000489012 2 8 0.000009334 -0.000000000 -0.000489744 3 1 -0.000001425 0.000000000 0.000000585 4 1 0.000000243 0.000000000 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489744 RMS 0.000199820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378823 RMS 0.000162692 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 415 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6913D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10605 -0.03328 0.62722 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08560 0.00480 0.15539 A2 -0.02345 0.02395 -0.12104 0.00181 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57554 0.68066 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66266437D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.24631 -0.00038 -0.00000 0.00000 0.00000 15.24631 R2 14.20239 -0.00011 0.00000 -0.00002 -0.00002 14.20237 R3 1.82134 -0.00007 -0.00000 -0.00000 -0.00000 1.82134 R4 1.82134 -0.00000 -0.00000 0.00000 0.00000 1.82134 A1 1.82140 -0.00000 0.00000 0.00000 0.00000 1.82141 A2 2.12952 -0.00016 -0.00000 0.00002 0.00001 2.12954 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.457676D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.068 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5156 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3588 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0126 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845196 RMS(Int)= 0.00407170 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00407166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407166 Iteration 1 RMS(Cart)= 0.00190796 RMS(Int)= 0.00091978 Iteration 2 RMS(Cart)= 0.00043101 RMS(Int)= 0.00099700 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103365 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104276 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104486 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104534 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086901 0.000000 -3.686891 2 8 0 -0.220556 0.000000 4.392003 3 1 0 0.546914 -0.000000 3.805400 4 1 0 -0.977463 -0.000000 3.795326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.080000 0.000000 3 H 7.519052 0.965978 0.000000 4 H 7.535030 0.963811 1.524410 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6067494 0.5362914 0.5356259 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3811012905 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 off. Nuclear repulsion after empirical dispersion term = 32.3805163936 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003394 -0.000000 -0.011358 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69660895 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008790 -0.000000000 0.000486624 2 8 0.001723236 -0.000000000 -0.001693465 3 1 -0.001753583 0.000000000 0.001262526 4 1 0.000039137 0.000000000 -0.000055686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753583 RMS 0.000946393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038797 RMS 0.000823731 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 416 out of 501 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 R4 A1 R1 0.04706 R2 -0.00561 0.02447 R3 0.10605 -0.03328 0.62722 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08560 0.00480 0.15539 A2 -0.02345 0.02395 -0.12104 0.00181 -0.02398 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57546 0.67994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95532007D-06 EMin= 6.64121571D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823785 RMS(Int)= 0.00004116 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.26899 -0.00068 0.00000 0.00000 -0.00000 15.26899 R2 14.20895 0.00020 0.00000 0.01600 0.01601 14.22495 R3 1.82543 -0.00204 0.00000 -0.00410 -0.00410 1.82133 R4 1.82134 0.00000 0.00000 -0.00001 -0.00001 1.82133 A1 1.82141 -0.00012 0.00000 0.00005 0.00005 1.82146 A2 2.13901 0.00027 0.00000 -0.00934 -0.00933 2.12968 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014920 0.001800 NO RMS Displacement 0.008232 0.001200 NO Predicted change in Energy=-4.475715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088619 -0.000000 -3.687254 2 8 0 -0.222964 -0.000000 4.391629 3 1 0 0.548046 0.000000 3.813295 4 1 0 -0.974470 0.000000 3.788168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.080000 0.000000 3 H 7.527522 0.963809 0.000000 4 H 7.527727 0.963807 1.522723 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5337967 0.5362823 0.5356182 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3909801971 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 off. Nuclear repulsion after empirical dispersion term = 32.3903953039 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003183 -0.000000 -0.000627 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69661344 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008100 0.000000000 0.000486440 2 8 0.000009231 0.000000000 -0.000487152 3 1 -0.000001343 -0.000000000 0.000000567 4 1 0.000000212 -0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487152 RMS 0.000198766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376831 RMS 0.000161836 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 416 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6928D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02447 R3 0.10607 -0.03328 0.62733 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08562 0.00480 0.15539 A2 -0.02345 0.02395 -0.12106 0.00181 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57556 0.68075 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66184735D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.26899 -0.00038 -0.00000 0.00000 0.00000 15.26899 R2 14.22495 -0.00011 0.00000 -0.00002 -0.00002 14.22494 R3 1.82133 -0.00007 -0.00000 -0.00000 -0.00000 1.82133 R4 1.82133 -0.00000 -0.00000 0.00000 0.00000 1.82133 A1 1.82146 -0.00000 0.00000 0.00000 0.00000 1.82146 A2 2.12968 -0.00016 -0.00000 0.00001 0.00001 2.12969 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.489889D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.08 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5275 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.362 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0217 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845236 RMS(Int)= 0.00407169 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00407164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407164 Iteration 1 RMS(Cart)= 0.00190804 RMS(Int)= 0.00091978 Iteration 2 RMS(Cart)= 0.00043102 RMS(Int)= 0.00099699 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103364 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104275 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104485 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104533 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086747 0.000000 -3.695901 2 8 0 -0.220598 -0.000000 4.394992 3 1 0 0.546871 0.000000 3.808392 4 1 0 -0.977534 0.000000 3.798356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.092000 0.000000 3 H 7.530995 0.965975 0.000000 4 H 7.547012 0.963809 1.524438 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5909348 0.5346897 0.5340281 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3461169069 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 off. Nuclear repulsion after empirical dispersion term = 32.3455321188 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003391 0.000000 -0.011359 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69659795 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008736 0.000000000 0.000484042 2 8 0.001723236 0.000000000 -0.001690853 3 1 -0.001753563 -0.000000000 0.001262541 4 1 0.000039064 -0.000000000 -0.000055731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753563 RMS 0.000945891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038421 RMS 0.000823421 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 417 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02447 R3 0.10607 -0.03328 0.62733 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00989 -0.00029 0.08562 0.00480 0.15539 A2 -0.02345 0.02395 -0.12106 0.00181 -0.02398 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57548 0.68003 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95559083D-06 EMin= 6.64040411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824146 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.29166 -0.00068 0.00000 0.00000 -0.00000 15.29166 R2 14.23152 0.00020 0.00000 0.01601 0.01601 14.24753 R3 1.82543 -0.00204 0.00000 -0.00410 -0.00410 1.82133 R4 1.82133 0.00000 0.00000 -0.00001 -0.00001 1.82133 A1 1.82146 -0.00012 0.00000 0.00005 0.00005 1.82151 A2 2.13917 0.00027 0.00000 -0.00934 -0.00934 2.12983 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014927 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.475858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088463 0.000000 -3.696264 2 8 0 -0.223008 0.000000 4.394617 3 1 0 0.548004 -0.000000 3.816290 4 1 0 -0.974540 -0.000000 3.791194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.092000 0.000000 3 H 7.539467 0.963806 0.000000 4 H 7.539706 0.963805 1.522751 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5178499 0.5346806 0.5340204 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3559969541 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 off. Nuclear repulsion after empirical dispersion term = 32.3554121698 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 0.000000 -0.000627 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69660243 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008047 -0.000000000 0.000483855 2 8 0.000009136 -0.000000000 -0.000484550 3 1 -0.000001274 0.000000000 0.000000552 4 1 0.000000185 0.000000000 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484550 RMS 0.000197706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374829 RMS 0.000160976 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 417 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6948D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04707 R2 -0.00561 0.02446 R3 0.10610 -0.03329 0.62747 R4 -0.02586 0.01406 0.04876 0.59867 A1 -0.00988 -0.00029 0.08564 0.00480 0.15539 A2 -0.02346 0.02395 -0.12109 0.00181 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57559 0.68087 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66079828D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.29166 -0.00037 -0.00000 0.00000 0.00000 15.29166 R2 14.24753 -0.00011 0.00000 -0.00002 -0.00002 14.24751 R3 1.82133 -0.00007 -0.00000 -0.00000 -0.00000 1.82133 R4 1.82133 -0.00000 -0.00000 0.00000 0.00000 1.82133 A1 1.82151 -0.00000 0.00000 0.00000 0.00000 1.82152 A2 2.12983 -0.00016 -0.00000 0.00001 0.00001 2.12985 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.510929D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.092 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5395 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3651 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0305 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845276 RMS(Int)= 0.00407167 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00407163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407163 Iteration 1 RMS(Cart)= 0.00190811 RMS(Int)= 0.00091976 Iteration 2 RMS(Cart)= 0.00043104 RMS(Int)= 0.00099698 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103363 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104274 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104484 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104531 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086593 0.000000 -3.704911 2 8 0 -0.220640 0.000000 4.397980 3 1 0 0.546830 -0.000000 3.811387 4 1 0 -0.977603 -0.000000 3.801382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.104000 0.000000 3 H 7.542941 0.965972 0.000000 4 H 7.558991 0.963806 1.524466 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5751311 0.5330951 0.5324374 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3112377186 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 off. Nuclear repulsion after empirical dispersion term = 32.3106530381 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003389 -0.000000 -0.011359 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69658700 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008682 -0.000000000 0.000481450 2 8 0.001723233 -0.000000000 -0.001688214 3 1 -0.001753546 0.000000000 0.001262542 4 1 0.000038995 0.000000000 -0.000055777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753546 RMS 0.000945385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038039 RMS 0.000823108 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 418 out of 501 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 R4 A1 R1 0.04707 R2 -0.00561 0.02446 R3 0.10610 -0.03329 0.62747 R4 -0.02586 0.01406 0.04876 0.59867 A1 -0.00988 -0.00029 0.08564 0.00480 0.15539 A2 -0.02346 0.02395 -0.12109 0.00181 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57551 0.68015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95575263D-06 EMin= 6.63936118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824559 RMS(Int)= 0.00004124 Iteration 2 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.31434 -0.00068 0.00000 0.00000 -0.00000 15.31434 R2 14.25409 0.00020 0.00000 0.01601 0.01602 14.27011 R3 1.82542 -0.00204 0.00000 -0.00410 -0.00410 1.82132 R4 1.82133 0.00000 0.00000 -0.00001 -0.00001 1.82132 A1 1.82152 -0.00012 0.00000 0.00005 0.00005 1.82157 A2 2.13933 0.00027 0.00000 -0.00935 -0.00934 2.12998 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014934 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-4.475946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088308 -0.000000 -3.705274 2 8 0 -0.223054 -0.000000 4.397606 3 1 0 0.547964 0.000000 3.819290 4 1 0 -0.974609 0.000000 3.794217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.104000 0.000000 3 H 7.551417 0.963803 0.000000 4 H 7.551681 0.963802 1.522779 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5019258 0.5330860 0.5324298 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.3211187871 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 off. Nuclear repulsion after empirical dispersion term = 32.3205341104 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 -0.000000 -0.000627 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69659149 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007993 0.000000000 0.000481261 2 8 0.000009051 0.000000000 -0.000481942 3 1 -0.000001221 -0.000000000 0.000000541 4 1 0.000000163 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481942 RMS 0.000196644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372820 RMS 0.000160113 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 418 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6971D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00562 0.02446 R3 0.10613 -0.03329 0.62763 R4 -0.02586 0.01405 0.04876 0.59867 A1 -0.00988 -0.00030 0.08567 0.00480 0.15539 A2 -0.02347 0.02395 -0.12112 0.00181 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57562 0.68101 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65958817D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.31434 -0.00037 -0.00000 0.00000 0.00000 15.31434 R2 14.27011 -0.00011 0.00000 -0.00002 -0.00002 14.27009 R3 1.82132 -0.00007 -0.00000 -0.00000 -0.00000 1.82132 R4 1.82132 -0.00000 -0.00000 0.00000 0.00000 1.82132 A1 1.82157 0.00000 0.00000 0.00000 0.00000 1.82157 A2 2.12998 -0.00016 -0.00000 0.00001 0.00001 2.12999 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.519293D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.104 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5514 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3682 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.039 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845316 RMS(Int)= 0.00407165 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00407160 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407160 Iteration 1 RMS(Cart)= 0.00190819 RMS(Int)= 0.00091975 Iteration 2 RMS(Cart)= 0.00043105 RMS(Int)= 0.00099696 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103361 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104272 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104482 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104529 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086440 0.000000 -3.713921 2 8 0 -0.220685 -0.000000 4.400969 3 1 0 0.546790 0.000000 3.814385 4 1 0 -0.977672 0.000000 3.804405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.116000 0.000000 3 H 7.554891 0.965970 0.000000 4 H 7.570966 0.963803 1.524494 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5593354 0.5315076 0.5308538 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2764632360 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 off. Nuclear repulsion after empirical dispersion term = 32.2758786620 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003387 0.000000 -0.011359 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69657612 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008627 0.000000000 0.000478851 2 8 0.001723231 0.000000000 -0.001685552 3 1 -0.001753535 -0.000000000 0.001262526 4 1 0.000038932 -0.000000000 -0.000055825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753535 RMS 0.000944875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037655 RMS 0.000822794 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 419 out of 501 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 R4 A1 R1 0.04708 R2 -0.00562 0.02446 R3 0.10613 -0.03329 0.62763 R4 -0.02586 0.01405 0.04876 0.59867 A1 -0.00988 -0.00030 0.08567 0.00480 0.15539 A2 -0.02347 0.02395 -0.12112 0.00181 -0.02399 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57554 0.68029 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95579439D-06 EMin= 6.63815754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825005 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.33702 -0.00068 0.00000 0.00000 -0.00000 15.33702 R2 14.27667 0.00020 0.00000 0.01602 0.01602 14.29270 R3 1.82542 -0.00204 0.00000 -0.00410 -0.00410 1.82132 R4 1.82132 0.00000 0.00000 -0.00001 -0.00001 1.82132 A1 1.82157 -0.00012 0.00000 0.00005 0.00005 1.82162 A2 2.13947 0.00027 0.00000 -0.00935 -0.00935 2.13013 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014942 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-4.475973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088153 0.000000 -3.714284 2 8 0 -0.223101 0.000000 4.400594 3 1 0 0.547924 -0.000000 3.822293 4 1 0 -0.974677 -0.000000 3.797235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.116000 0.000000 3 H 7.563371 0.963801 0.000000 4 H 7.563653 0.963799 1.522807 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4860254 0.5314986 0.5308462 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2863452055 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 off. Nuclear repulsion after empirical dispersion term = 32.2857606351 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 0.000000 -0.000626 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69658060 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007938 -0.000000000 0.000478660 2 8 0.000008978 -0.000000000 -0.000479333 3 1 -0.000001187 0.000000000 0.000000535 4 1 0.000000147 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479333 RMS 0.000195581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370806 RMS 0.000159248 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 419 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6997D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04708 R2 -0.00562 0.02446 R3 0.10616 -0.03329 0.62781 R4 -0.02586 0.01405 0.04877 0.59867 A1 -0.00987 -0.00030 0.08570 0.00480 0.15540 A2 -0.02347 0.02395 -0.12115 0.00180 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57565 0.68116 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65829676D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.33702 -0.00037 -0.00000 0.00000 0.00000 15.33702 R2 14.29270 -0.00011 0.00000 -0.00002 -0.00001 14.29268 R3 1.82132 -0.00007 -0.00000 -0.00000 -0.00000 1.82132 R4 1.82132 -0.00000 -0.00000 0.00000 0.00000 1.82132 A1 1.82162 0.00000 0.00000 0.00000 0.00000 1.82163 A2 2.13013 -0.00015 -0.00000 0.00001 0.00001 2.13014 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.514178D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.116 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5634 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3714 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0472 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845356 RMS(Int)= 0.00407162 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00407158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407158 Iteration 1 RMS(Cart)= 0.00190825 RMS(Int)= 0.00091973 Iteration 2 RMS(Cart)= 0.00043106 RMS(Int)= 0.00099694 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103359 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104270 Iteration 5 RMS(Cart)= 0.00000498 RMS(Int)= 0.00104479 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104527 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086289 0.000000 -3.722931 2 8 0 -0.220731 0.000000 4.403957 3 1 0 0.546751 -0.000000 3.817388 4 1 0 -0.977739 -0.000000 3.807424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.128000 0.000000 3 H 7.566845 0.965967 0.000000 4 H 7.582937 0.963801 1.524522 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5435481 0.5299272 0.5292773 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2417929737 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 off. Nuclear repulsion after empirical dispersion term = 32.2412085049 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003386 -0.000000 -0.011359 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69656529 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008572 -0.000000000 0.000476248 2 8 0.001723229 -0.000000000 -0.001682869 3 1 -0.001753532 0.000000000 0.001262495 4 1 0.000038875 0.000000000 -0.000055875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753532 RMS 0.000944363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037270 RMS 0.000822480 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 420 out of 501 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 R4 A1 R1 0.04708 R2 -0.00562 0.02446 R3 0.10616 -0.03329 0.62781 R4 -0.02586 0.01405 0.04877 0.59867 A1 -0.00987 -0.00030 0.08570 0.00480 0.15540 A2 -0.02347 0.02395 -0.12115 0.00180 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57557 0.68044 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95571312D-06 EMin= 6.63687257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825463 RMS(Int)= 0.00004134 Iteration 2 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.35969 -0.00067 0.00000 0.00000 -0.00000 15.35969 R2 14.29927 0.00020 0.00000 0.01603 0.01603 14.31530 R3 1.82541 -0.00204 0.00000 -0.00410 -0.00410 1.82131 R4 1.82132 0.00000 0.00000 -0.00001 -0.00001 1.82131 A1 1.82163 -0.00012 0.00000 0.00005 0.00005 1.82168 A2 2.13961 0.00027 0.00000 -0.00936 -0.00935 2.13026 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014951 0.001800 NO RMS Displacement 0.008249 0.001200 NO Predicted change in Energy=-4.475939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.088000 0.000000 -3.723294 2 8 0 -0.223149 -0.000000 4.403583 3 1 0 0.547886 0.000000 3.825299 4 1 0 -0.974743 0.000000 3.800250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.128000 0.000000 3 H 7.575329 0.963798 0.000000 4 H 7.575620 0.963797 1.522835 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4701517 0.5299182 0.5292697 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2516757278 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 off. Nuclear repulsion after empirical dispersion term = 32.2510912626 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 -0.000000 -0.000626 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69656978 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007882 0.000000000 0.000476057 2 8 0.000008917 0.000000000 -0.000476727 3 1 -0.000001172 -0.000000000 0.000000532 4 1 0.000000137 -0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476727 RMS 0.000194517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368791 RMS 0.000158382 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 420 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7023D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10619 -0.03329 0.62799 R4 -0.02586 0.01405 0.04879 0.59867 A1 -0.00987 -0.00030 0.08573 0.00480 0.15540 A2 -0.02348 0.02395 -0.12118 0.00180 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57568 0.68132 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65700847D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.35969 -0.00037 -0.00000 0.00000 0.00000 15.35969 R2 14.31530 -0.00011 0.00000 -0.00002 -0.00001 14.31528 R3 1.82131 -0.00007 -0.00000 -0.00000 -0.00000 1.82131 R4 1.82131 -0.00000 -0.00000 0.00000 0.00000 1.82131 A1 1.82168 0.00000 0.00000 0.00000 0.00000 1.82168 A2 2.13026 -0.00015 -0.00000 0.00001 0.00001 2.13027 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.495087D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.128 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5753 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3745 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.055 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845397 RMS(Int)= 0.00407159 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00407155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407155 Iteration 1 RMS(Cart)= 0.00190832 RMS(Int)= 0.00091971 Iteration 2 RMS(Cart)= 0.00043107 RMS(Int)= 0.00099692 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103356 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104267 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104477 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104524 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086138 0.000000 -3.731941 2 8 0 -0.220779 -0.000000 4.406945 3 1 0 0.546713 0.000000 3.820394 4 1 0 -0.977804 0.000000 3.810440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.140000 0.000000 3 H 7.578804 0.965964 0.000000 4 H 7.594905 0.963798 1.524550 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5277727 0.5283539 0.5277077 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2072264497 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 off. Nuclear repulsion after empirical dispersion term = 32.2066420849 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003384 0.000000 -0.011360 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69655453 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008517 0.000000000 0.000473646 2 8 0.001723229 0.000000000 -0.001680169 3 1 -0.001753537 -0.000000000 0.001262449 4 1 0.000038825 -0.000000000 -0.000055926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753537 RMS 0.000943849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036885 RMS 0.000822166 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 421 out of 501 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 R4 A1 R1 0.04709 R2 -0.00562 0.02445 R3 0.10619 -0.03329 0.62799 R4 -0.02586 0.01405 0.04879 0.59867 A1 -0.00987 -0.00030 0.08573 0.00480 0.15540 A2 -0.02348 0.02395 -0.12118 0.00180 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57560 0.68060 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95551329D-06 EMin= 6.63559031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00825910 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.38237 -0.00067 0.00000 0.00000 -0.00000 15.38237 R2 14.32186 0.00020 0.00000 0.01603 0.01604 14.33790 R3 1.82541 -0.00204 0.00000 -0.00410 -0.00410 1.82131 R4 1.82131 0.00000 0.00000 -0.00001 -0.00001 1.82131 A1 1.82168 -0.00012 0.00000 0.00005 0.00005 1.82173 A2 2.13975 0.00027 0.00000 -0.00937 -0.00936 2.13039 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014959 0.001800 NO RMS Displacement 0.008253 0.001200 NO Predicted change in Energy=-4.475846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087847 0.000000 -3.732304 2 8 0 -0.223200 0.000000 4.406571 3 1 0 0.547849 -0.000000 3.828310 4 1 0 -0.974809 -0.000000 3.803261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.140000 0.000000 3 H 7.587291 0.963795 0.000000 4 H 7.587584 0.963794 1.522863 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4543095 0.5283449 0.5277002 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.2171098801 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 off. Nuclear repulsion after empirical dispersion term = 32.2165255189 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 0.000000 -0.000626 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69655901 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007826 -0.000000000 0.000473454 2 8 0.000008870 -0.000000000 -0.000474125 3 1 -0.000001177 0.000000000 0.000000534 4 1 0.000000133 0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474125 RMS 0.000193454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366776 RMS 0.000157516 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 421 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10623 -0.03330 0.62817 R4 -0.02586 0.01405 0.04880 0.59867 A1 -0.00986 -0.00031 0.08577 0.00480 0.15540 A2 -0.02348 0.02395 -0.12121 0.00180 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57571 0.68148 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65580748D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.38237 -0.00037 -0.00000 0.00000 0.00000 15.38237 R2 14.33790 -0.00011 0.00000 -0.00002 -0.00001 14.33789 R3 1.82131 -0.00007 -0.00000 -0.00000 -0.00000 1.82131 R4 1.82131 -0.00000 -0.00000 0.00000 0.00000 1.82131 A1 1.82173 0.00000 0.00000 0.00000 0.00000 1.82173 A2 2.13039 -0.00015 -0.00000 0.00001 0.00001 2.13040 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.461738D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.14 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5873 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3776 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0626 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845438 RMS(Int)= 0.00407155 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00407151 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407151 Iteration 1 RMS(Cart)= 0.00190838 RMS(Int)= 0.00091969 Iteration 2 RMS(Cart)= 0.00043107 RMS(Int)= 0.00099689 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103353 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104264 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104474 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104521 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085987 0.000000 -3.740951 2 8 0 -0.220828 0.000000 4.409934 3 1 0 0.546677 -0.000000 3.823403 4 1 0 -0.977869 -0.000000 3.813452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.152000 0.000000 3 H 7.590765 0.965961 0.000000 4 H 7.606869 0.963795 1.524578 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5120152 0.5267875 0.5261452 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1727631852 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 off. Nuclear repulsion after empirical dispersion term = 32.1721789233 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003382 -0.000000 -0.011360 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69654382 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008461 -0.000000000 0.000471048 2 8 0.001723231 -0.000000000 -0.001677458 3 1 -0.001753552 0.000000000 0.001262389 4 1 0.000038782 0.000000000 -0.000055980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753552 RMS 0.000943334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036503 RMS 0.000821855 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 422 out of 501 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 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10623 -0.03330 0.62817 R4 -0.02586 0.01405 0.04880 0.59867 A1 -0.00986 -0.00031 0.08577 0.00480 0.15540 A2 -0.02348 0.02395 -0.12121 0.00180 -0.02401 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14037 0.57563 0.68075 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95520783D-06 EMin= 6.63439460D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826327 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.40505 -0.00067 0.00000 0.00000 -0.00000 15.40505 R2 14.34447 0.00020 0.00000 0.01604 0.01605 14.36051 R3 1.82540 -0.00204 0.00000 -0.00410 -0.00410 1.82130 R4 1.82131 0.00000 0.00000 -0.00001 -0.00001 1.82130 A1 1.82174 -0.00012 0.00000 0.00005 0.00005 1.82179 A2 2.13988 0.00028 0.00000 -0.00937 -0.00936 2.13052 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014967 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-4.475701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087695 0.000000 -3.741313 2 8 0 -0.223252 -0.000000 4.409559 3 1 0 0.547812 0.000000 3.831323 4 1 0 -0.974873 0.000000 3.806269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.152000 0.000000 3 H 7.599256 0.963793 0.000000 4 H 7.599545 0.963791 1.522891 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4385058 0.5267786 0.5261377 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1826471974 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 off. Nuclear repulsion after empirical dispersion term = 32.1820629389 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 -0.000000 -0.000626 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69654830 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007769 0.000000000 0.000470856 2 8 0.000008834 0.000000000 -0.000471533 3 1 -0.000001200 -0.000000000 0.000000540 4 1 0.000000135 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471533 RMS 0.000192395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364764 RMS 0.000156652 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 422 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7072D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10626 -0.03330 0.62834 R4 -0.02585 0.01405 0.04881 0.59867 A1 -0.00986 -0.00031 0.08580 0.00480 0.15541 A2 -0.02349 0.02395 -0.12124 0.00180 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14037 0.57574 0.68162 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65477345D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.40505 -0.00036 -0.00000 0.00000 0.00000 15.40505 R2 14.36051 -0.00011 0.00000 -0.00002 -0.00002 14.36050 R3 1.82130 -0.00007 -0.00000 -0.00000 -0.00000 1.82130 R4 1.82130 -0.00000 -0.00000 0.00000 0.00000 1.82130 A1 1.82179 0.00000 0.00000 0.00000 0.00000 1.82179 A2 2.13052 -0.00015 -0.00000 0.00001 0.00001 2.13053 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.413999D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.152 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5993 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3807 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0698 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845479 RMS(Int)= 0.00407151 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00407147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407147 Iteration 1 RMS(Cart)= 0.00190843 RMS(Int)= 0.00091966 Iteration 2 RMS(Cart)= 0.00043108 RMS(Int)= 0.00099686 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103350 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104261 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104471 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104518 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085838 0.000000 -3.749961 2 8 0 -0.220878 -0.000000 4.412922 3 1 0 0.546641 -0.000000 3.826416 4 1 0 -0.977932 0.000000 3.816461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.164000 0.000000 3 H 7.602730 0.965959 0.000000 4 H 7.618830 0.963793 1.524606 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4962845 0.5252281 0.5245896 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1384027062 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 off. Nuclear repulsion after empirical dispersion term = 32.1378185458 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003381 0.000000 -0.011360 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69653317 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008406 0.000000000 0.000468458 2 8 0.001723237 0.000000000 -0.001674740 3 1 -0.001753577 -0.000000000 0.001262318 4 1 0.000038746 -0.000000000 -0.000056036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753577 RMS 0.000942821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036125 RMS 0.000821546 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 423 out of 501 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 R4 A1 R1 0.04710 R2 -0.00562 0.02445 R3 0.10626 -0.03330 0.62834 R4 -0.02585 0.01405 0.04881 0.59867 A1 -0.00986 -0.00031 0.08580 0.00480 0.15541 A2 -0.02349 0.02395 -0.12124 0.00180 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14036 0.57566 0.68090 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95481556D-06 EMin= 6.63336479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826697 RMS(Int)= 0.00004148 Iteration 2 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.42772 -0.00067 0.00000 0.00000 -0.00000 15.42772 R2 14.36708 0.00020 0.00000 0.01605 0.01605 14.38313 R3 1.82540 -0.00204 0.00000 -0.00410 -0.00410 1.82130 R4 1.82130 0.00000 0.00000 -0.00001 -0.00001 1.82130 A1 1.82179 -0.00012 0.00000 0.00005 0.00005 1.82184 A2 2.14001 0.00028 0.00000 -0.00937 -0.00937 2.13064 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014973 0.001800 NO RMS Displacement 0.008261 0.001200 NO Predicted change in Energy=-4.475512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087544 0.000000 -3.750323 2 8 0 -0.223304 0.000000 4.412548 3 1 0 0.547777 -0.000000 3.834339 4 1 0 -0.974936 -0.000000 3.809274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.164000 0.000000 3 H 7.611224 0.963790 0.000000 4 H 7.611503 0.963789 1.522919 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4227490 0.5252193 0.5245821 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1482872221 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 off. Nuclear repulsion after empirical dispersion term = 32.1477030653 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 0.000000 -0.000625 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69653765 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007712 -0.000000000 0.000468265 2 8 0.000008809 -0.000000000 -0.000468952 3 1 -0.000001240 0.000000000 0.000000549 4 1 0.000000143 0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468952 RMS 0.000191339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362759 RMS 0.000155790 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 423 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7092D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10629 -0.03330 0.62849 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00985 -0.00031 0.08583 0.00480 0.15541 A2 -0.02349 0.02394 -0.12126 0.00180 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14037 0.57577 0.68175 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65397611D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.42772 -0.00036 -0.00000 0.00000 0.00000 15.42772 R2 14.38313 -0.00011 0.00000 -0.00002 -0.00002 14.38311 R3 1.82130 -0.00007 -0.00000 -0.00000 -0.00000 1.82130 R4 1.82130 -0.00000 -0.00000 0.00000 0.00000 1.82130 A1 1.82184 0.00000 0.00000 0.00000 0.00000 1.82184 A2 2.13064 -0.00015 -0.00000 0.00001 0.00001 2.13066 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.352161D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.164 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6112 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3838 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0769 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845520 RMS(Int)= 0.00407147 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00407143 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407143 Iteration 1 RMS(Cart)= 0.00190849 RMS(Int)= 0.00091963 Iteration 2 RMS(Cart)= 0.00043108 RMS(Int)= 0.00099683 Iteration 3 RMS(Cart)= 0.00009741 RMS(Int)= 0.00103347 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104257 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104467 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104515 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085689 0.000000 -3.758971 2 8 0 -0.220930 0.000000 4.415911 3 1 0 0.546606 -0.000000 3.829430 4 1 0 -0.977995 -0.000000 3.819468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.176000 0.000000 3 H 7.614698 0.965956 0.000000 4 H 7.630789 0.963790 1.524633 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4805919 0.5236756 0.5230408 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1041445436 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 off. Nuclear repulsion after empirical dispersion term = 32.1035604838 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003379 -0.000000 -0.011360 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69652258 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008351 -0.000000000 0.000465879 2 8 0.001723247 -0.000000000 -0.001672023 3 1 -0.001753612 0.000000000 0.001262238 4 1 0.000038716 0.000000000 -0.000056094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753612 RMS 0.000942311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035753 RMS 0.000821240 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 424 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10629 -0.03330 0.62849 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00985 -0.00031 0.08583 0.00480 0.15541 A2 -0.02349 0.02394 -0.12126 0.00180 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14036 0.57569 0.68102 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95436080D-06 EMin= 6.63257042D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827005 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.45040 -0.00067 0.00000 0.00000 -0.00000 15.45040 R2 14.38969 0.00020 0.00000 0.01605 0.01606 14.40575 R3 1.82539 -0.00204 0.00000 -0.00410 -0.00410 1.82129 R4 1.82130 0.00000 0.00000 -0.00001 -0.00001 1.82129 A1 1.82184 -0.00012 0.00000 0.00005 0.00005 1.82189 A2 2.14013 0.00028 0.00000 -0.00938 -0.00937 2.13076 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014979 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.475293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087393 0.000000 -3.759333 2 8 0 -0.223358 -0.000000 4.415536 3 1 0 0.547742 0.000000 3.837357 4 1 0 -0.974998 0.000000 3.812278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.176000 0.000000 3 H 7.623194 0.963788 0.000000 4 H 7.623459 0.963786 1.522946 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4070490 0.5236668 0.5230334 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.1140295059 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 off. Nuclear repulsion after empirical dispersion term = 32.1134454495 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003182 -0.000000 -0.000625 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69652706 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007655 0.000000000 0.000465687 2 8 0.000008793 0.000000000 -0.000466387 3 1 -0.000001294 -0.000000000 0.000000562 4 1 0.000000156 -0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466387 RMS 0.000190289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360763 RMS 0.000154933 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 424 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7109D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10631 -0.03330 0.62861 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00985 -0.00032 0.08586 0.00481 0.15541 A2 -0.02350 0.02394 -0.12128 0.00179 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14037 0.57579 0.68186 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65347130D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.45040 -0.00036 -0.00000 0.00000 0.00000 15.45040 R2 14.40575 -0.00010 0.00000 -0.00002 -0.00002 14.40573 R3 1.82129 -0.00007 -0.00000 -0.00000 -0.00000 1.82129 R4 1.82129 -0.00000 -0.00000 0.00000 0.00000 1.82129 A1 1.82189 0.00000 0.00000 0.00000 0.00000 1.82190 A2 2.13076 -0.00015 -0.00000 0.00001 0.00001 2.13078 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.277075D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.176 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6232 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3868 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0838 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845561 RMS(Int)= 0.00407143 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00407139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407139 Iteration 1 RMS(Cart)= 0.00190854 RMS(Int)= 0.00091960 Iteration 2 RMS(Cart)= 0.00043108 RMS(Int)= 0.00099679 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103343 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104254 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104463 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104511 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085540 0.000000 -3.767980 2 8 0 -0.220982 -0.000000 4.418899 3 1 0 0.546572 -0.000000 3.832447 4 1 0 -0.978057 0.000000 3.822473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.188000 0.000000 3 H 7.626667 0.965953 0.000000 4 H 7.642746 0.963787 1.524661 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4649504 0.5221300 0.5214989 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0699882348 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 off. Nuclear repulsion after empirical dispersion term = 32.0694042743 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003378 0.000000 -0.011360 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69651205 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008297 0.000000000 0.000463314 2 8 0.001723260 0.000000000 -0.001669312 3 1 -0.001753655 -0.000000000 0.001262152 4 1 0.000038692 -0.000000000 -0.000056154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753655 RMS 0.000941804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035387 RMS 0.000820939 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 425 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10631 -0.03330 0.62861 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00985 -0.00032 0.08586 0.00481 0.15541 A2 -0.02350 0.02394 -0.12128 0.00179 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14036 0.57571 0.68113 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95387129D-06 EMin= 6.63206718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827240 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.47308 -0.00066 0.00000 0.00000 -0.00000 15.47308 R2 14.41231 0.00020 0.00000 0.01605 0.01606 14.42837 R3 1.82539 -0.00204 0.00000 -0.00410 -0.00410 1.82129 R4 1.82129 0.00000 0.00000 -0.00001 -0.00001 1.82129 A1 1.82190 -0.00012 0.00000 0.00005 0.00005 1.82195 A2 2.14025 0.00028 0.00000 -0.00938 -0.00937 2.13088 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014984 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.475057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087242 0.000000 -3.768343 2 8 0 -0.223412 0.000000 4.418525 3 1 0 0.547707 -0.000000 3.840376 4 1 0 -0.975060 -0.000000 3.815280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.188000 0.000000 3 H 7.635166 0.963785 0.000000 4 H 7.635414 0.963784 1.522974 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3914171 0.5221212 0.5214915 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0798736082 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 off. Nuclear repulsion after empirical dispersion term = 32.0792896511 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003181 0.000000 -0.000625 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69651653 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007599 -0.000000000 0.000463124 2 8 0.000008785 -0.000000000 -0.000463839 3 1 -0.000001358 0.000000000 0.000000577 4 1 0.000000172 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463839 RMS 0.000189246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358779 RMS 0.000154080 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 425 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7121D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10633 -0.03330 0.62871 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00984 -0.00032 0.08588 0.00481 0.15542 A2 -0.02350 0.02394 -0.12129 0.00179 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14036 0.57581 0.68193 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65329698D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.47308 -0.00036 -0.00000 0.00000 0.00000 15.47308 R2 14.42837 -0.00010 0.00000 -0.00002 -0.00002 14.42835 R3 1.82129 -0.00007 -0.00000 -0.00000 -0.00000 1.82129 R4 1.82129 -0.00000 -0.00000 0.00000 0.00000 1.82129 A1 1.82195 -0.00000 0.00000 0.00000 0.00000 1.82195 A2 2.13088 -0.00015 -0.00000 0.00002 0.00001 2.13090 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.190507D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.188 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6352 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3899 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0906 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845602 RMS(Int)= 0.00407138 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00407134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407134 Iteration 1 RMS(Cart)= 0.00190859 RMS(Int)= 0.00091957 Iteration 2 RMS(Cart)= 0.00043109 RMS(Int)= 0.00099676 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103339 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104250 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104459 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104507 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085392 0.000000 -3.776990 2 8 0 -0.221035 0.000000 4.421888 3 1 0 0.546538 -0.000000 3.835464 4 1 0 -0.978118 -0.000000 3.825477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.200000 0.000000 3 H 7.638638 0.965951 0.000000 4 H 7.654702 0.963785 1.524688 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4493746 0.5205912 0.5199638 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0359333234 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 off. Nuclear repulsion after empirical dispersion term = 32.0353494611 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003377 -0.000000 -0.011361 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69650157 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008243 -0.000000000 0.000460769 2 8 0.001723277 -0.000000000 -0.001666615 3 1 -0.001753705 0.000000000 0.001262064 4 1 0.000038671 0.000000000 -0.000056218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753705 RMS 0.000941303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035028 RMS 0.000820642 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 426 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10633 -0.03330 0.62871 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00984 -0.00032 0.08588 0.00481 0.15542 A2 -0.02350 0.02394 -0.12129 0.00179 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14036 0.57573 0.68121 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95337639D-06 EMin= 6.63189300D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827398 RMS(Int)= 0.00004157 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.49575 -0.00066 0.00000 0.00000 -0.00000 15.49575 R2 14.43493 0.00020 0.00000 0.01606 0.01606 14.45099 R3 1.82538 -0.00204 0.00000 -0.00410 -0.00410 1.82129 R4 1.82129 0.00000 0.00000 -0.00001 -0.00001 1.82128 A1 1.82195 -0.00012 0.00000 0.00005 0.00005 1.82200 A2 2.14037 0.00028 0.00000 -0.00938 -0.00937 2.13100 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014987 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.474819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.087092 0.000000 -3.777352 2 8 0 -0.223466 -0.000000 4.421514 3 1 0 0.547673 0.000000 3.843394 4 1 0 -0.975122 0.000000 3.818282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.200000 0.000000 3 H 7.647137 0.963783 0.000000 4 H 7.647370 0.963781 1.523001 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3758652 0.5205825 0.5199565 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0458190955 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 off. Nuclear repulsion after empirical dispersion term = 32.0452352365 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003180 -0.000000 -0.000625 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69650605 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007543 0.000000000 0.000460579 2 8 0.000008781 0.000000000 -0.000461312 3 1 -0.000001427 -0.000000000 0.000000593 4 1 0.000000190 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461312 RMS 0.000188211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356809 RMS 0.000153234 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 426 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7127D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62877 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00984 -0.00032 0.08589 0.00480 0.15542 A2 -0.02350 0.02394 -0.12129 0.00179 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14036 0.57582 0.68198 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65347076D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.49575 -0.00036 -0.00000 0.00000 0.00000 15.49575 R2 14.45099 -0.00010 0.00000 -0.00002 -0.00002 14.45097 R3 1.82129 -0.00007 -0.00000 -0.00000 -0.00000 1.82128 R4 1.82128 -0.00000 -0.00000 0.00000 0.00000 1.82128 A1 1.82200 -0.00000 0.00000 0.00000 0.00000 1.82200 A2 2.13100 -0.00015 -0.00000 0.00002 0.00001 2.13101 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.095268D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.2 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6471 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.393 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0973 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845643 RMS(Int)= 0.00407134 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00407130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407130 Iteration 1 RMS(Cart)= 0.00190864 RMS(Int)= 0.00091954 Iteration 2 RMS(Cart)= 0.00043109 RMS(Int)= 0.00099673 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103336 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104246 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104456 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104503 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085243 0.000000 -3.786000 2 8 0 -0.221087 -0.000000 4.424876 3 1 0 0.546503 -0.000000 3.838481 4 1 0 -0.978180 0.000000 3.828481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.212000 0.000000 3 H 7.650608 0.965948 0.000000 4 H 7.666659 0.963782 1.524716 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4338796 0.5190592 0.5184355 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0019793593 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 off. Nuclear repulsion after empirical dispersion term = 32.0013955941 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003376 0.000000 -0.011361 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69649115 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008191 0.000000000 0.000458245 2 8 0.001723297 0.000000000 -0.001663937 3 1 -0.001753759 -0.000000000 0.001261975 4 1 0.000038653 -0.000000000 -0.000056283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753759 RMS 0.000940807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034675 RMS 0.000820350 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 427 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62877 R4 -0.02585 0.01405 0.04882 0.59867 A1 -0.00984 -0.00032 0.08589 0.00480 0.15542 A2 -0.02350 0.02394 -0.12129 0.00179 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57575 0.68125 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95290489D-06 EMin= 6.63206555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827478 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.51843 -0.00066 0.00000 0.00000 -0.00000 15.51843 R2 14.45755 0.00020 0.00000 0.01606 0.01606 14.47362 R3 1.82538 -0.00203 0.00000 -0.00410 -0.00410 1.82128 R4 1.82128 0.00000 0.00000 -0.00001 -0.00001 1.82128 A1 1.82200 -0.00012 0.00000 0.00005 0.00005 1.82205 A2 2.14049 0.00028 0.00000 -0.00938 -0.00937 2.13112 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.008269 0.001200 NO Predicted change in Energy=-4.474594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086941 0.000000 -3.786362 2 8 0 -0.223520 0.000000 4.424502 3 1 0 0.547638 -0.000000 3.846412 4 1 0 -0.975184 -0.000000 3.821285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.212000 0.000000 3 H 7.659108 0.963780 0.000000 4 H 7.659326 0.963779 1.523029 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3604052 0.5190505 0.5184282 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 32.0118655393 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 off. Nuclear repulsion after empirical dispersion term = 32.0112817774 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003178 0.000000 -0.000624 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69649564 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007489 -0.000000000 0.000458057 2 8 0.000008778 -0.000000000 -0.000458807 3 1 -0.000001497 0.000000000 0.000000609 4 1 0.000000208 0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458807 RMS 0.000187184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354857 RMS 0.000152395 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 427 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7129D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02443 R3 0.10635 -0.03330 0.62880 R4 -0.02585 0.01405 0.04881 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02350 0.02394 -0.12128 0.00180 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14036 0.57584 0.68200 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65398917D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.51843 -0.00035 -0.00000 0.00000 0.00000 15.51843 R2 14.47362 -0.00010 0.00000 -0.00002 -0.00002 14.47360 R3 1.82128 -0.00006 -0.00000 -0.00000 -0.00000 1.82128 R4 1.82128 -0.00000 -0.00000 0.00000 0.00000 1.82128 A1 1.82205 -0.00000 0.00000 0.00000 0.00000 1.82206 A2 2.13112 -0.00015 -0.00000 0.00002 0.00002 2.13113 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.995179D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.212 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6591 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.396 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1041 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845684 RMS(Int)= 0.00407129 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00407125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407125 Iteration 1 RMS(Cart)= 0.00190869 RMS(Int)= 0.00091951 Iteration 2 RMS(Cart)= 0.00043109 RMS(Int)= 0.00099669 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103332 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104242 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104452 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104500 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085095 0.000000 -3.795010 2 8 0 -0.221140 0.000000 4.427865 3 1 0 0.546469 -0.000000 3.841497 4 1 0 -0.978241 0.000000 3.831485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.224000 0.000000 3 H 7.662579 0.965945 0.000000 4 H 7.678615 0.963780 1.524743 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4184801 0.5175340 0.5169139 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9681258978 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 off. Nuclear repulsion after empirical dispersion term = 31.9675422286 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003374 -0.000000 -0.011361 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69648079 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008140 -0.000000000 0.000455747 2 8 0.001723318 -0.000000000 -0.001661285 3 1 -0.001753815 0.000000000 0.001261889 4 1 0.000038636 0.000000000 -0.000056351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753815 RMS 0.000940317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034327 RMS 0.000820063 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 428 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02443 R3 0.10635 -0.03330 0.62880 R4 -0.02585 0.01405 0.04881 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02350 0.02394 -0.12128 0.00180 -0.02404 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57576 0.68127 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95248275D-06 EMin= 6.63258152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827486 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00003983 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.54111 -0.00066 0.00000 0.00000 -0.00000 15.54111 R2 14.48017 0.00020 0.00000 0.01606 0.01606 14.49624 R3 1.82537 -0.00203 0.00000 -0.00410 -0.00410 1.82128 R4 1.82128 0.00000 0.00000 -0.00001 -0.00001 1.82127 A1 1.82206 -0.00012 0.00000 0.00005 0.00005 1.82211 A2 2.14061 0.00028 0.00000 -0.00938 -0.00937 2.13124 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.008269 0.001200 NO Predicted change in Energy=-4.474393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086790 0.000000 -3.795371 2 8 0 -0.223573 -0.000000 4.427491 3 1 0 0.547602 0.000000 3.849429 4 1 0 -0.975246 0.000000 3.824289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.224000 0.000000 3 H 7.671078 0.963778 0.000000 4 H 7.671283 0.963776 1.523056 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3450486 0.5175253 0.5169066 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9780125134 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 off. Nuclear repulsion after empirical dispersion term = 31.9774288475 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003176 -0.000000 -0.000624 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69648528 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007435 0.000000000 0.000455561 2 8 0.000008773 0.000000000 -0.000456326 3 1 -0.000001564 -0.000000000 0.000000624 4 1 0.000000226 -0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456326 RMS 0.000186168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352925 RMS 0.000151565 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 428 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7127D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02443 R3 0.10635 -0.03330 0.62880 R4 -0.02585 0.01405 0.04880 0.59867 A1 -0.00984 -0.00032 0.08591 0.00480 0.15542 A2 -0.02350 0.02394 -0.12127 0.00180 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14036 0.57584 0.68199 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65482855D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.54111 -0.00035 -0.00000 0.00000 0.00000 15.54111 R2 14.49624 -0.00010 0.00000 -0.00003 -0.00002 14.49621 R3 1.82128 -0.00006 -0.00000 -0.00000 -0.00000 1.82127 R4 1.82127 -0.00000 -0.00000 0.00000 0.00000 1.82127 A1 1.82211 -0.00000 0.00000 0.00000 0.00000 1.82211 A2 2.13124 -0.00015 -0.00000 0.00002 0.00002 2.13125 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.894803D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.224 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6711 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.399 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1109 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845724 RMS(Int)= 0.00407125 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00407121 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407121 Iteration 1 RMS(Cart)= 0.00190875 RMS(Int)= 0.00091948 Iteration 2 RMS(Cart)= 0.00043109 RMS(Int)= 0.00099666 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103329 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104239 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104448 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104496 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084946 0.000000 -3.804019 2 8 0 -0.221192 -0.000000 4.430854 3 1 0 0.546434 -0.000000 3.844513 4 1 0 -0.978303 0.000000 3.834491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.236000 0.000000 3 H 7.674548 0.965942 0.000000 4 H 7.690573 0.963777 1.524770 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4031896 0.5160155 0.5153990 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9343724984 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 off. Nuclear repulsion after empirical dispersion term = 31.9337889241 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003373 0.000000 -0.011361 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69647049 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008090 0.000000000 0.000453277 2 8 0.001723341 0.000000000 -0.001658663 3 1 -0.001753869 -0.000000000 0.001261807 4 1 0.000038619 -0.000000000 -0.000056422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753869 RMS 0.000939835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033984 RMS 0.000819779 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 429 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02443 R3 0.10635 -0.03330 0.62880 R4 -0.02585 0.01405 0.04880 0.59867 A1 -0.00984 -0.00032 0.08591 0.00480 0.15542 A2 -0.02350 0.02394 -0.12127 0.00180 -0.02404 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57577 0.68126 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95213149D-06 EMin= 6.63341746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827432 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00003983 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.56378 -0.00066 0.00000 0.00000 -0.00000 15.56378 R2 14.50279 0.00020 0.00000 0.01605 0.01606 14.51885 R3 1.82537 -0.00203 0.00000 -0.00410 -0.00410 1.82127 R4 1.82128 0.00000 0.00000 -0.00001 -0.00001 1.82127 A1 1.82211 -0.00012 0.00000 0.00005 0.00005 1.82216 A2 2.14073 0.00028 0.00000 -0.00938 -0.00937 2.13136 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.474229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086639 0.000000 -3.804381 2 8 0 -0.223626 0.000000 4.430480 3 1 0 0.547566 -0.000000 3.852444 4 1 0 -0.975309 -0.000000 3.827294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.236000 0.000000 3 H 7.683046 0.963775 0.000000 4 H 7.683242 0.963773 1.523083 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3298056 0.5160069 0.5153917 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9442595917 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 off. Nuclear repulsion after empirical dispersion term = 31.9436760207 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003174 0.000000 -0.000624 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69647497 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007383 -0.000000000 0.000453092 2 8 0.000008763 -0.000000000 -0.000453872 3 1 -0.000001621 0.000000000 0.000000638 4 1 0.000000242 0.000000000 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453872 RMS 0.000185164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351014 RMS 0.000150744 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 429 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7120D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62876 R4 -0.02586 0.01405 0.04879 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02349 0.02393 -0.12125 0.00180 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57585 0.68195 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65594751D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.56378 -0.00035 -0.00000 0.00000 0.00000 15.56378 R2 14.51885 -0.00010 0.00000 -0.00003 -0.00002 14.51883 R3 1.82127 -0.00006 -0.00000 -0.00000 -0.00000 1.82127 R4 1.82127 -0.00000 -0.00000 0.00000 0.00000 1.82127 A1 1.82216 -0.00000 0.00000 0.00000 0.00000 1.82216 A2 2.13136 -0.00015 -0.00000 0.00002 0.00002 2.13138 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.798978D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.236 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.683 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.402 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1179 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845764 RMS(Int)= 0.00407121 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00407117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407117 Iteration 1 RMS(Cart)= 0.00190880 RMS(Int)= 0.00091945 Iteration 2 RMS(Cart)= 0.00043110 RMS(Int)= 0.00099663 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103325 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104235 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104445 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104493 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084797 0.000000 -3.813029 2 8 0 -0.221243 0.000000 4.433843 3 1 0 0.546398 -0.000000 3.847526 4 1 0 -0.978365 0.000000 3.837498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.248000 0.000000 3 H 7.686515 0.965940 0.000000 4 H 7.702533 0.963775 1.524797 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3880202 0.5145036 0.5138907 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9007187239 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 off. Nuclear repulsion after empirical dispersion term = 31.9001352434 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003372 -0.000000 -0.011361 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69646024 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000008042 -0.000000000 0.000450838 2 8 0.001723362 -0.000000000 -0.001656076 3 1 -0.001753919 0.000000000 0.001261732 4 1 0.000038599 0.000000000 -0.000056494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753919 RMS 0.000939360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033644 RMS 0.000819501 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 430 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62876 R4 -0.02586 0.01405 0.04879 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02349 0.02393 -0.12125 0.00180 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14035 0.57577 0.68122 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95186637D-06 EMin= 6.63453227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827328 RMS(Int)= 0.00004157 Iteration 2 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.58646 -0.00066 0.00000 0.00000 -0.00000 15.58646 R2 14.52541 0.00020 0.00000 0.01605 0.01606 14.54146 R3 1.82536 -0.00203 0.00000 -0.00410 -0.00410 1.82127 R4 1.82127 0.00000 0.00000 -0.00001 -0.00001 1.82126 A1 1.82216 -0.00012 0.00000 0.00005 0.00005 1.82221 A2 2.14085 0.00028 0.00000 -0.00938 -0.00937 2.13148 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014988 0.001800 NO RMS Displacement 0.008267 0.001200 NO Predicted change in Energy=-4.474107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086487 0.000000 -3.813390 2 8 0 -0.223678 -0.000000 4.433469 3 1 0 0.547529 0.000000 3.855457 4 1 0 -0.975372 0.000000 3.830302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.248000 0.000000 3 H 7.695011 0.963773 0.000000 4 H 7.695203 0.963771 1.523109 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3146847 0.5144951 0.5138835 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.9106063457 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 off. Nuclear repulsion after empirical dispersion term = 31.9100228685 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003172 -0.000000 -0.000624 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69646472 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007333 0.000000000 0.000450655 2 8 0.000008746 0.000000000 -0.000451445 3 1 -0.000001668 -0.000000000 0.000000649 4 1 0.000000254 -0.000000000 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451445 RMS 0.000184171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349127 RMS 0.000149934 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 430 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7110D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62871 R4 -0.02586 0.01405 0.04877 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02349 0.02393 -0.12123 0.00180 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57585 0.68189 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65729052D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.58646 -0.00035 -0.00000 0.00000 0.00000 15.58646 R2 14.54146 -0.00010 0.00000 -0.00003 -0.00002 14.54144 R3 1.82127 -0.00006 -0.00000 -0.00000 -0.00000 1.82127 R4 1.82126 -0.00000 -0.00000 0.00000 0.00000 1.82126 A1 1.82221 -0.00000 0.00000 0.00000 0.00000 1.82221 A2 2.13148 -0.00015 -0.00000 0.00002 0.00002 2.13150 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.712272D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.248 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.695 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4049 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.125 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845804 RMS(Int)= 0.00407117 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00407113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407113 Iteration 1 RMS(Cart)= 0.00190885 RMS(Int)= 0.00091943 Iteration 2 RMS(Cart)= 0.00043110 RMS(Int)= 0.00099660 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103322 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104232 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104442 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104489 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084647 0.000000 -3.822038 2 8 0 -0.221293 -0.000000 4.436832 3 1 0 0.546362 -0.000000 3.850538 4 1 0 -0.978428 0.000000 3.840506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.260000 0.000000 3 H 7.698480 0.965937 0.000000 4 H 7.714495 0.963772 1.524823 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3729813 0.5129984 0.5123891 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8671641395 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 off. Nuclear repulsion after empirical dispersion term = 31.8665807519 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003370 0.000000 -0.011361 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69645005 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007995 0.000000000 0.000448433 2 8 0.001723382 0.000000000 -0.001653527 3 1 -0.001753962 -0.000000000 0.001261664 4 1 0.000038575 -0.000000000 -0.000056569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753962 RMS 0.000938892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033305 RMS 0.000819225 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 431 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02444 R3 0.10634 -0.03330 0.62871 R4 -0.02586 0.01405 0.04877 0.59867 A1 -0.00984 -0.00032 0.08590 0.00480 0.15542 A2 -0.02349 0.02393 -0.12123 0.00180 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57577 0.68116 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95169514D-06 EMin= 6.63587074D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827191 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.60914 -0.00065 0.00000 0.00000 -0.00000 15.60914 R2 14.54802 0.00020 0.00000 0.01605 0.01605 14.56407 R3 1.82536 -0.00203 0.00000 -0.00410 -0.00410 1.82126 R4 1.82127 0.00000 0.00000 -0.00001 -0.00001 1.82126 A1 1.82221 -0.00012 0.00000 0.00005 0.00005 1.82226 A2 2.14098 0.00028 0.00000 -0.00938 -0.00937 2.13161 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014986 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.474033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086334 0.000000 -3.822399 2 8 0 -0.223728 0.000000 4.436458 3 1 0 0.547492 -0.000000 3.858468 4 1 0 -0.975436 -0.000000 3.833311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.260000 0.000000 3 H 7.706975 0.963770 0.000000 4 H 7.707166 0.963769 1.523136 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2996925 0.5129899 0.5123819 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8770523435 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 off. Nuclear repulsion after empirical dispersion term = 31.8764689590 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003169 0.000000 -0.000623 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69645453 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007284 -0.000000000 0.000448251 2 8 0.000008722 -0.000000000 -0.000449048 3 1 -0.000001700 0.000000000 0.000000656 4 1 0.000000262 0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449048 RMS 0.000183191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347267 RMS 0.000149134 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 431 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7098D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10633 -0.03330 0.62864 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00984 -0.00032 0.08589 0.00480 0.15542 A2 -0.02349 0.02393 -0.12120 0.00181 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57585 0.68181 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65879232D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.60914 -0.00035 -0.00000 0.00000 0.00000 15.60914 R2 14.56407 -0.00010 0.00000 -0.00003 -0.00003 14.56405 R3 1.82126 -0.00006 -0.00000 -0.00000 -0.00000 1.82126 R4 1.82126 -0.00000 -0.00000 0.00000 0.00000 1.82126 A1 1.82226 -0.00000 0.00000 0.00000 0.00000 1.82226 A2 2.13161 -0.00014 -0.00000 0.00002 0.00002 2.13163 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.638419D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.26 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.707 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4079 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1323 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845843 RMS(Int)= 0.00407114 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00407109 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407109 Iteration 1 RMS(Cart)= 0.00190891 RMS(Int)= 0.00091941 Iteration 2 RMS(Cart)= 0.00043111 RMS(Int)= 0.00099657 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103320 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104229 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104439 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104486 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084497 0.000000 -3.831047 2 8 0 -0.221343 0.000000 4.439821 3 1 0 0.546325 -0.000000 3.853548 4 1 0 -0.978492 0.000000 3.843517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.272000 0.000000 3 H 7.710443 0.965935 0.000000 4 H 7.726459 0.963770 1.524850 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3580799 0.5114998 0.5108940 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8337083094 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 off. Nuclear repulsion after empirical dispersion term = 31.8331250135 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003369 -0.000000 -0.011362 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69643991 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007950 -0.000000000 0.000446063 2 8 0.001723399 -0.000000000 -0.001651021 3 1 -0.001753997 0.000000000 0.001261603 4 1 0.000038548 0.000000000 -0.000056646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753997 RMS 0.000938432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032968 RMS 0.000818954 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 432 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10633 -0.03330 0.62864 R4 -0.02586 0.01406 0.04875 0.59867 A1 -0.00984 -0.00032 0.08589 0.00480 0.15542 A2 -0.02349 0.02393 -0.12120 0.00181 -0.02403 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57577 0.68108 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95161955D-06 EMin= 6.63736792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827036 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.63181 -0.00065 0.00000 0.00000 -0.00000 15.63181 R2 14.57063 0.00020 0.00000 0.01604 0.01605 14.58668 R3 1.82535 -0.00203 0.00000 -0.00410 -0.00410 1.82126 R4 1.82126 0.00000 0.00000 -0.00001 -0.00001 1.82125 A1 1.82226 -0.00012 0.00000 0.00005 0.00005 1.82231 A2 2.14111 0.00028 0.00000 -0.00937 -0.00937 2.13174 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014983 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.474007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086182 0.000000 -3.831408 2 8 0 -0.223778 -0.000000 4.439447 3 1 0 0.547453 -0.000000 3.861477 4 1 0 -0.975501 0.000000 3.836323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.272000 0.000000 3 H 7.718936 0.963768 0.000000 4 H 7.719132 0.963766 1.523162 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2848334 0.5114913 0.5108868 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8435971489 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 off. Nuclear repulsion after empirical dispersion term = 31.8430138561 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003167 -0.000000 -0.000623 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69644439 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007237 0.000000000 0.000445883 2 8 0.000008688 0.000000000 -0.000446683 3 1 -0.000001717 -0.000000000 0.000000660 4 1 0.000000265 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446683 RMS 0.000182224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345434 RMS 0.000148347 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 432 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7084D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10631 -0.03330 0.62856 R4 -0.02586 0.01406 0.04873 0.59867 A1 -0.00984 -0.00032 0.08588 0.00480 0.15542 A2 -0.02348 0.02393 -0.12118 0.00181 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57584 0.68173 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66038254D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.63181 -0.00035 -0.00000 0.00000 0.00000 15.63181 R2 14.58668 -0.00010 0.00000 -0.00003 -0.00003 14.58665 R3 1.82126 -0.00006 -0.00000 -0.00000 -0.00000 1.82126 R4 1.82125 -0.00000 -0.00000 0.00000 0.00000 1.82125 A1 1.82231 -0.00000 0.00000 0.00000 0.00000 1.82231 A2 2.13174 -0.00014 -0.00000 0.00002 0.00002 2.13176 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.580336D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.272 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7189 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4108 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1397 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845882 RMS(Int)= 0.00407111 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00407106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407106 Iteration 1 RMS(Cart)= 0.00190897 RMS(Int)= 0.00091938 Iteration 2 RMS(Cart)= 0.00043111 RMS(Int)= 0.00099655 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103317 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104227 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104436 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104484 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084347 0.000000 -3.840057 2 8 0 -0.221391 -0.000000 4.442810 3 1 0 0.546287 -0.000000 3.856555 4 1 0 -0.978556 0.000000 3.846530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.284000 0.000000 3 H 7.722404 0.965932 0.000000 4 H 7.738425 0.963767 1.524876 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3433206 0.5100077 0.5094054 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8003508025 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 off. Nuclear repulsion after empirical dispersion term = 31.7997675973 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003367 0.000000 -0.011362 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69642982 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007907 0.000000000 0.000443731 2 8 0.001723413 0.000000000 -0.001648557 3 1 -0.001754023 -0.000000000 0.001261549 4 1 0.000038517 -0.000000000 -0.000056723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754023 RMS 0.000937979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032630 RMS 0.000818686 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 433 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10631 -0.03330 0.62856 R4 -0.02586 0.01406 0.04873 0.59867 A1 -0.00984 -0.00032 0.08588 0.00480 0.15542 A2 -0.02348 0.02393 -0.12118 0.00181 -0.02403 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57577 0.68100 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95163148D-06 EMin= 6.63895375D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826880 RMS(Int)= 0.00004153 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.65449 -0.00065 0.00000 0.00000 -0.00000 15.65449 R2 14.59323 0.00020 0.00000 0.01604 0.01605 14.60927 R3 1.82535 -0.00203 0.00000 -0.00410 -0.00409 1.82125 R4 1.82126 0.00000 0.00000 -0.00001 -0.00001 1.82125 A1 1.82232 -0.00012 0.00000 0.00005 0.00005 1.82236 A2 2.14124 0.00028 0.00000 -0.00937 -0.00936 2.13187 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014981 0.001800 NO RMS Displacement 0.008263 0.001200 NO Predicted change in Energy=-4.474024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.086028 0.000000 -3.840418 2 8 0 -0.223827 0.000000 4.442436 3 1 0 0.547414 -0.000000 3.864483 4 1 0 -0.975566 -0.000000 3.839337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.284000 0.000000 3 H 7.730895 0.963765 0.000000 4 H 7.731100 0.963764 1.523188 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2701097 0.5099993 0.5093983 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.8102403223 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 off. Nuclear repulsion after empirical dispersion term = 31.8096571202 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003164 0.000000 -0.000623 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69643431 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007191 -0.000000000 0.000443552 2 8 0.000008646 -0.000000000 -0.000444352 3 1 -0.000001719 0.000000000 0.000000661 4 1 0.000000264 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444352 RMS 0.000181273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343630 RMS 0.000147572 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 433 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7071D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10630 -0.03330 0.62848 R4 -0.02587 0.01406 0.04871 0.59867 A1 -0.00985 -0.00032 0.08587 0.00480 0.15542 A2 -0.02348 0.02393 -0.12115 0.00182 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57584 0.68164 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66199027D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.65449 -0.00034 -0.00000 0.00000 0.00000 15.65449 R2 14.60927 -0.00010 0.00000 -0.00003 -0.00003 14.60925 R3 1.82125 -0.00006 -0.00000 -0.00000 -0.00000 1.82125 R4 1.82125 -0.00000 -0.00000 0.00000 0.00000 1.82125 A1 1.82236 -0.00000 0.00000 0.00000 0.00000 1.82237 A2 2.13187 -0.00014 -0.00000 0.00002 0.00002 2.13189 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.537882D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.284 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7309 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4137 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1473 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845920 RMS(Int)= 0.00407108 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00407103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407103 Iteration 1 RMS(Cart)= 0.00190903 RMS(Int)= 0.00091937 Iteration 2 RMS(Cart)= 0.00043112 RMS(Int)= 0.00099653 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103315 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104224 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104434 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104481 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084196 0.000000 -3.849066 2 8 0 -0.221439 0.000000 4.445799 3 1 0 0.546248 -0.000000 3.859561 4 1 0 -0.978620 0.000000 3.849544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.296000 0.000000 3 H 7.734363 0.965930 0.000000 4 H 7.750393 0.963765 1.524902 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3287051 0.5085222 0.5079234 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7670911856 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 off. Nuclear repulsion after empirical dispersion term = 31.7665080701 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003366 -0.000000 -0.011362 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69641979 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007866 -0.000000000 0.000441439 2 8 0.001723423 -0.000000000 -0.001646138 3 1 -0.001754038 0.000000000 0.001261502 4 1 0.000038481 0.000000000 -0.000056802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754038 RMS 0.000937534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032292 RMS 0.000818421 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 434 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10630 -0.03330 0.62848 R4 -0.02587 0.01406 0.04871 0.59867 A1 -0.00985 -0.00032 0.08587 0.00480 0.15542 A2 -0.02348 0.02393 -0.12115 0.00182 -0.02402 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57576 0.68091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95171809D-06 EMin= 6.64055757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826739 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.67717 -0.00065 0.00000 0.00000 -0.00000 15.67717 R2 14.61583 0.00021 0.00000 0.01604 0.01604 14.63187 R3 1.82534 -0.00203 0.00000 -0.00410 -0.00409 1.82125 R4 1.82125 0.00000 0.00000 -0.00001 -0.00001 1.82124 A1 1.82237 -0.00012 0.00000 0.00005 0.00005 1.82241 A2 2.14137 0.00028 0.00000 -0.00937 -0.00936 2.13201 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014979 0.001800 NO RMS Displacement 0.008261 0.001200 NO Predicted change in Energy=-4.474078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085875 0.000000 -3.849427 2 8 0 -0.223875 -0.000000 4.445426 3 1 0 0.547374 -0.000000 3.867487 4 1 0 -0.975632 0.000000 3.842352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.296000 0.000000 3 H 7.742852 0.963763 0.000000 4 H 7.743069 0.963761 1.523213 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2555221 0.5085138 0.5079163 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7769814210 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 off. Nuclear repulsion after empirical dispersion term = 31.7763983086 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003162 -0.000000 -0.000622 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69642427 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007148 0.000000000 0.000441262 2 8 0.000008596 0.000000000 -0.000442058 3 1 -0.000001706 -0.000000000 0.000000659 4 1 0.000000258 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442058 RMS 0.000180337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341858 RMS 0.000146811 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 434 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7058D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10629 -0.03330 0.62840 R4 -0.02587 0.01407 0.04870 0.59867 A1 -0.00985 -0.00032 0.08586 0.00480 0.15542 A2 -0.02348 0.02393 -0.12113 0.00182 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57584 0.68156 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66354851D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.67717 -0.00034 -0.00000 0.00000 0.00000 15.67717 R2 14.63187 -0.00010 0.00000 -0.00003 -0.00002 14.63185 R3 1.82125 -0.00006 -0.00000 -0.00000 -0.00000 1.82125 R4 1.82124 -0.00000 -0.00000 0.00000 0.00000 1.82124 A1 1.82241 -0.00000 0.00000 0.00000 0.00000 1.82242 A2 2.13201 -0.00014 -0.00000 0.00002 0.00002 2.13202 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.511864D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.296 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7429 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4166 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.155 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845958 RMS(Int)= 0.00407105 Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00407101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407101 Iteration 1 RMS(Cart)= 0.00190909 RMS(Int)= 0.00091935 Iteration 2 RMS(Cart)= 0.00043113 RMS(Int)= 0.00099651 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103312 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104222 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104432 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104479 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084045 0.000000 -3.858075 2 8 0 -0.221486 -0.000000 4.448788 3 1 0 0.546209 -0.000000 3.862564 4 1 0 -0.978685 0.000000 3.852560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.308000 0.000000 3 H 7.746321 0.965927 0.000000 4 H 7.762363 0.963762 1.524927 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3142329 0.5070431 0.5064478 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7339290269 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 off. Nuclear repulsion after empirical dispersion term = 31.7333460001 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003364 0.000000 -0.011362 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69640981 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007827 0.000000000 0.000439187 2 8 0.001723429 0.000000000 -0.001643765 3 1 -0.001754042 -0.000000000 0.001261459 4 1 0.000038440 -0.000000000 -0.000056882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754042 RMS 0.000937095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031953 RMS 0.000818159 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 435 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02444 R3 0.10629 -0.03330 0.62840 R4 -0.02587 0.01407 0.04870 0.59867 A1 -0.00985 -0.00032 0.08586 0.00480 0.15542 A2 -0.02348 0.02393 -0.12113 0.00182 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57576 0.68083 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95186085D-06 EMin= 6.64211262D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826624 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.69984 -0.00065 0.00000 0.00000 -0.00000 15.69984 R2 14.63842 0.00021 0.00000 0.01603 0.01604 14.65446 R3 1.82534 -0.00203 0.00000 -0.00410 -0.00409 1.82124 R4 1.82125 0.00000 0.00000 -0.00001 -0.00001 1.82124 A1 1.82242 -0.00012 0.00000 0.00005 0.00005 1.82246 A2 2.14150 0.00029 0.00000 -0.00937 -0.00936 2.13214 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014978 0.001800 NO RMS Displacement 0.008260 0.001200 NO Predicted change in Energy=-4.474159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085720 0.000000 -3.858435 2 8 0 -0.223923 0.000000 4.448415 3 1 0 0.547334 -0.000000 3.870490 4 1 0 -0.975698 0.000000 3.845368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.308000 0.000000 3 H 7.754808 0.963760 0.000000 4 H 7.755040 0.963759 1.523239 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2410694 0.5070348 0.5064407 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7438200005 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 off. Nuclear repulsion after empirical dispersion term = 31.7432369767 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.01D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003160 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69641429 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007107 -0.000000000 0.000439012 2 8 0.000008539 -0.000000000 -0.000439801 3 1 -0.000001681 0.000000000 0.000000654 4 1 0.000000249 0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439801 RMS 0.000179417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340117 RMS 0.000146063 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 435 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00562 0.02445 R3 0.10628 -0.03330 0.62833 R4 -0.02587 0.01407 0.04868 0.59867 A1 -0.00985 -0.00032 0.08585 0.00480 0.15541 A2 -0.02347 0.02393 -0.12110 0.00182 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57584 0.68149 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66499814D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.69984 -0.00034 -0.00000 0.00000 0.00000 15.69984 R2 14.65446 -0.00010 0.00000 -0.00003 -0.00002 14.65444 R3 1.82124 -0.00006 -0.00000 -0.00000 -0.00000 1.82124 R4 1.82124 -0.00000 -0.00000 0.00000 0.00000 1.82124 A1 1.82246 -0.00000 0.00000 0.00000 0.00000 1.82246 A2 2.13214 -0.00014 -0.00000 0.00002 0.00002 2.13216 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.500155D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.308 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7548 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4194 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1628 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845996 RMS(Int)= 0.00407102 Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00407098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407098 Iteration 1 RMS(Cart)= 0.00190915 RMS(Int)= 0.00091933 Iteration 2 RMS(Cart)= 0.00043114 RMS(Int)= 0.00099649 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103310 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104220 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104430 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104477 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083893 0.000000 -3.867084 2 8 0 -0.221533 0.000000 4.451778 3 1 0 0.546169 -0.000000 3.865567 4 1 0 -0.978751 0.000000 3.855577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.320000 0.000000 3 H 7.758277 0.965925 0.000000 4 H 7.774334 0.963760 1.524953 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2999013 0.5055705 0.5049786 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7008638948 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 off. Nuclear repulsion after empirical dispersion term = 31.7002809557 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003363 -0.000000 -0.011362 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69639988 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007790 -0.000000000 0.000436978 2 8 0.001723431 -0.000000000 -0.001641436 3 1 -0.001754037 0.000000000 0.001261419 4 1 0.000038396 0.000000000 -0.000056961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754037 RMS 0.000936664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031614 RMS 0.000817900 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 436 out of 501 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 R4 A1 R1 0.04711 R2 -0.00562 0.02445 R3 0.10628 -0.03330 0.62833 R4 -0.02587 0.01407 0.04868 0.59867 A1 -0.00985 -0.00032 0.08585 0.00480 0.15541 A2 -0.02347 0.02393 -0.12110 0.00182 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57576 0.68076 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95203734D-06 EMin= 6.64355993D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826546 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.72252 -0.00064 0.00000 0.00000 -0.00000 15.72252 R2 14.66102 0.00021 0.00000 0.01603 0.01604 14.67705 R3 1.82533 -0.00203 0.00000 -0.00410 -0.00409 1.82124 R4 1.82124 0.00001 0.00000 -0.00001 -0.00001 1.82124 A1 1.82247 -0.00012 0.00000 0.00005 0.00005 1.82251 A2 2.14164 0.00029 0.00000 -0.00937 -0.00936 2.13228 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014977 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-4.474257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085566 0.000000 -3.867444 2 8 0 -0.223970 -0.000000 4.451404 3 1 0 0.547293 -0.000000 3.873492 4 1 0 -0.975764 0.000000 3.848386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.320000 0.000000 3 H 7.766763 0.963758 0.000000 4 H 7.767012 0.963756 1.523264 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2267491 0.5055622 0.5049715 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.7107556148 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 off. Nuclear repulsion after empirical dispersion term = 31.7101726787 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003157 -0.000000 -0.000622 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69640436 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007067 0.000000000 0.000436805 2 8 0.000008476 0.000000000 -0.000437585 3 1 -0.000001647 -0.000000000 0.000000647 4 1 0.000000237 -0.000000000 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437585 RMS 0.000178513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338409 RMS 0.000145329 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 436 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7039D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10628 -0.03330 0.62827 R4 -0.02588 0.01407 0.04866 0.59867 A1 -0.00985 -0.00032 0.08584 0.00480 0.15541 A2 -0.02347 0.02393 -0.12108 0.00183 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14036 0.57584 0.68143 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66628983D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.72252 -0.00034 -0.00000 0.00000 0.00000 15.72252 R2 14.67705 -0.00010 0.00000 -0.00003 -0.00002 14.67703 R3 1.82124 -0.00006 -0.00000 -0.00000 -0.00000 1.82124 R4 1.82124 -0.00000 -0.00000 0.00000 0.00000 1.82124 A1 1.82251 -0.00000 0.00000 0.00000 0.00000 1.82251 A2 2.13228 -0.00014 -0.00000 0.00002 0.00002 2.13230 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.500266D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.32 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7668 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4222 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1707 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846033 RMS(Int)= 0.00407100 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00407096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407096 Iteration 1 RMS(Cart)= 0.00190922 RMS(Int)= 0.00091931 Iteration 2 RMS(Cart)= 0.00043115 RMS(Int)= 0.00099647 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103309 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104218 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104428 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104475 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083741 0.000000 -3.876092 2 8 0 -0.221579 -0.000000 4.454767 3 1 0 0.546129 -0.000000 3.868568 4 1 0 -0.978816 0.000000 3.858595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.332000 0.000000 3 H 7.770232 0.965922 0.000000 4 H 7.786305 0.963758 1.524978 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2857065 0.5041043 0.5035158 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6678953597 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 off. Nuclear repulsion after empirical dispersion term = 31.6673125073 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003361 0.000000 -0.011363 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69638999 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007754 0.000000000 0.000434813 2 8 0.001723429 0.000000000 -0.001639153 3 1 -0.001754024 -0.000000000 0.001261380 4 1 0.000038348 -0.000000000 -0.000057040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754024 RMS 0.000936241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031275 RMS 0.000817644 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 437 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10628 -0.03330 0.62827 R4 -0.02588 0.01407 0.04866 0.59867 A1 -0.00985 -0.00032 0.08584 0.00480 0.15541 A2 -0.02347 0.02393 -0.12108 0.00183 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57576 0.68070 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95222237D-06 EMin= 6.64485028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826511 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.74520 -0.00064 0.00000 0.00000 -0.00000 15.74520 R2 14.68361 0.00021 0.00000 0.01603 0.01603 14.69964 R3 1.82533 -0.00203 0.00000 -0.00410 -0.00409 1.82123 R4 1.82124 0.00001 0.00000 -0.00001 -0.00001 1.82123 A1 1.82251 -0.00012 0.00000 0.00005 0.00005 1.82256 A2 2.14177 0.00029 0.00000 -0.00936 -0.00936 2.13242 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014977 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-4.474359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085412 0.000000 -3.876453 2 8 0 -0.224017 0.000000 4.454394 3 1 0 0.547252 -0.000000 3.876493 4 1 0 -0.975830 0.000000 3.851403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.332000 0.000000 3 H 7.778717 0.963756 0.000000 4 H 7.778985 0.963754 1.523289 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2125580 0.5040960 0.5035088 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6777878195 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 off. Nuclear repulsion after empirical dispersion term = 31.6772049700 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003155 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69639448 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007029 -0.000000000 0.000434642 2 8 0.000008411 -0.000000000 -0.000435411 3 1 -0.000001605 0.000000000 0.000000638 4 1 0.000000223 0.000000000 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435411 RMS 0.000177628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336736 RMS 0.000144610 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 437 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7034D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10627 -0.03330 0.62823 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00985 -0.00032 0.08584 0.00479 0.15541 A2 -0.02347 0.02392 -0.12107 0.00183 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14036 0.57584 0.68138 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66738677D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.74520 -0.00034 -0.00000 0.00000 0.00000 15.74520 R2 14.69964 -0.00010 0.00000 -0.00003 -0.00002 14.69962 R3 1.82123 -0.00006 -0.00000 -0.00000 -0.00000 1.82123 R4 1.82123 -0.00000 -0.00000 0.00000 0.00000 1.82123 A1 1.82256 -0.00000 0.00000 0.00000 0.00000 1.82256 A2 2.13242 -0.00014 -0.00000 0.00002 0.00002 2.13243 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.509043D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.332 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7787 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.425 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1785 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846070 RMS(Int)= 0.00407098 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00407094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407094 Iteration 1 RMS(Cart)= 0.00190928 RMS(Int)= 0.00091930 Iteration 2 RMS(Cart)= 0.00043116 RMS(Int)= 0.00099646 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103307 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104216 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104426 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104473 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083589 0.000000 -3.885101 2 8 0 -0.221625 0.000000 4.457757 3 1 0 0.546089 -0.000000 3.871569 4 1 0 -0.978881 -0.000000 3.861613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.344000 0.000000 3 H 7.782187 0.965920 0.000000 4 H 7.798277 0.963755 1.525003 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2716429 0.5026445 0.5020593 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6350229920 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 off. Nuclear repulsion after empirical dispersion term = 31.6344402254 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003359 0.000000 -0.011363 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69638016 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007721 -0.000000000 0.000432692 2 8 0.001723425 -0.000000000 -0.001636914 3 1 -0.001754003 0.000000000 0.001261341 4 1 0.000038299 0.000000000 -0.000057119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754003 RMS 0.000935824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030936 RMS 0.000817392 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 438 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10627 -0.03330 0.62823 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00985 -0.00032 0.08584 0.00479 0.15541 A2 -0.02347 0.02392 -0.12107 0.00183 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57576 0.68066 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95239108D-06 EMin= 6.64594688D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826524 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.76787 -0.00064 0.00000 0.00000 -0.00000 15.76787 R2 14.70620 0.00021 0.00000 0.01603 0.01603 14.72224 R3 1.82532 -0.00203 0.00000 -0.00410 -0.00409 1.82123 R4 1.82123 0.00001 0.00000 -0.00001 -0.00001 1.82123 A1 1.82256 -0.00012 0.00000 0.00005 0.00005 1.82261 A2 2.14191 0.00029 0.00000 -0.00936 -0.00936 2.13255 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014977 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-4.474452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085258 0.000000 -3.885461 2 8 0 -0.224064 -0.000000 4.457384 3 1 0 0.547211 -0.000000 3.879495 4 1 0 -0.975897 0.000000 3.854421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.344000 0.000000 3 H 7.790672 0.963753 0.000000 4 H 7.790957 0.963752 1.523314 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1984921 0.5026362 0.5020523 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6449161717 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 off. Nuclear repulsion after empirical dispersion term = 31.6443334079 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003154 -0.000000 -0.000621 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69638464 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006994 0.000000000 0.000432523 2 8 0.000008344 0.000000000 -0.000433280 3 1 -0.000001559 -0.000000000 0.000000629 4 1 0.000000208 -0.000000000 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433280 RMS 0.000176760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335097 RMS 0.000143906 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 438 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7031D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10627 -0.03331 0.62821 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00985 -0.00032 0.08584 0.00479 0.15541 A2 -0.02347 0.02392 -0.12106 0.00183 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14036 0.57584 0.68136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66826547D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.76787 -0.00034 -0.00000 0.00000 0.00000 15.76787 R2 14.72224 -0.00010 0.00000 -0.00003 -0.00002 14.72221 R3 1.82123 -0.00006 -0.00000 -0.00000 -0.00000 1.82123 R4 1.82123 -0.00000 -0.00000 0.00000 0.00000 1.82123 A1 1.82261 -0.00000 0.00000 0.00000 0.00000 1.82261 A2 2.13255 -0.00014 -0.00000 0.00002 0.00002 2.13257 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.523222D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.344 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7907 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4278 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1864 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846107 RMS(Int)= 0.00407096 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00407091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407091 Iteration 1 RMS(Cart)= 0.00190934 RMS(Int)= 0.00091928 Iteration 2 RMS(Cart)= 0.00043117 RMS(Int)= 0.00099644 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103305 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104214 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104424 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104471 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083437 0.000000 -3.894110 2 8 0 -0.221671 -0.000000 4.460747 3 1 0 0.546048 -0.000000 3.874571 4 1 0 -0.978947 0.000000 3.864631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.356000 0.000000 3 H 7.794142 0.965917 0.000000 4 H 7.810249 0.963753 1.525028 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2577046 0.5011910 0.5006092 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6022463655 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 off. Nuclear repulsion after empirical dispersion term = 31.6016636837 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003357 0.000000 -0.011363 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69637037 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007689 0.000000000 0.000430615 2 8 0.001723417 0.000000000 -0.001634718 3 1 -0.001753976 -0.000000000 0.001261298 4 1 0.000038248 -0.000000000 -0.000057196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753976 RMS 0.000935414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030598 RMS 0.000817142 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 439 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10627 -0.03331 0.62821 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00985 -0.00032 0.08584 0.00479 0.15541 A2 -0.02347 0.02392 -0.12106 0.00183 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57577 0.68063 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95251824D-06 EMin= 6.64682623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826584 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.79055 -0.00064 0.00000 0.00000 -0.00000 15.79055 R2 14.72879 0.00021 0.00000 0.01603 0.01603 14.74483 R3 1.82532 -0.00203 0.00000 -0.00410 -0.00409 1.82123 R4 1.82123 0.00001 0.00000 -0.00001 -0.00001 1.82122 A1 1.82261 -0.00012 0.00000 0.00004 0.00004 1.82266 A2 2.14205 0.00029 0.00000 -0.00936 -0.00936 2.13269 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014979 0.001800 NO RMS Displacement 0.008260 0.001200 NO Predicted change in Energy=-4.474524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.085103 0.000000 -3.894470 2 8 0 -0.224111 0.000000 4.460374 3 1 0 0.547170 -0.000000 3.882497 4 1 0 -0.975962 0.000000 3.857437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.356000 0.000000 3 H 7.802627 0.963751 0.000000 4 H 7.802929 0.963749 1.523338 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1845471 0.5011827 0.5006022 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.6121402318 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 off. Nuclear repulsion after empirical dispersion term = 31.6115575529 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003152 0.000000 -0.000620 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69637486 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006960 -0.000000000 0.000430449 2 8 0.000008278 -0.000000000 -0.000431195 3 1 -0.000001512 0.000000000 0.000000621 4 1 0.000000194 0.000000000 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431195 RMS 0.000175911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333493 RMS 0.000143217 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 439 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7031D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10628 -0.03331 0.62822 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00985 -0.00032 0.08585 0.00479 0.15541 A2 -0.02347 0.02392 -0.12105 0.00183 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14036 0.57585 0.68135 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66891554D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.79055 -0.00033 -0.00000 0.00000 0.00000 15.79055 R2 14.74483 -0.00010 0.00000 -0.00002 -0.00002 14.74481 R3 1.82123 -0.00006 -0.00000 -0.00000 -0.00000 1.82122 R4 1.82122 -0.00000 -0.00000 0.00000 0.00000 1.82122 A1 1.82266 -0.00000 0.00000 0.00000 0.00000 1.82266 A2 2.13269 -0.00014 -0.00000 0.00002 0.00001 2.13270 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.539783D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.356 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8026 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4305 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1942 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846144 RMS(Int)= 0.00407093 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00407089 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407089 Iteration 1 RMS(Cart)= 0.00190941 RMS(Int)= 0.00091927 Iteration 2 RMS(Cart)= 0.00043118 RMS(Int)= 0.00099642 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103303 Iteration 4 RMS(Cart)= 0.00002201 RMS(Int)= 0.00104212 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104422 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104469 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083286 0.000000 -3.903118 2 8 0 -0.221718 0.000000 4.463736 3 1 0 0.546008 -0.000000 3.877572 4 1 0 -0.979012 0.000000 3.867648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.368000 0.000000 3 H 7.806098 0.965915 0.000000 4 H 7.822220 0.963751 1.525052 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2438855 0.4997438 0.4991653 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5695650541 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 off. Nuclear repulsion after empirical dispersion term = 31.5689824562 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003355 -0.000000 -0.011363 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69636063 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007658 -0.000000000 0.000428585 2 8 0.001723407 -0.000000000 -0.001632564 3 1 -0.001753945 0.000000000 0.001261251 4 1 0.000038197 0.000000000 -0.000057271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753945 RMS 0.000935012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030262 RMS 0.000816897 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 440 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10628 -0.03331 0.62822 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00985 -0.00032 0.08585 0.00479 0.15541 A2 -0.02347 0.02392 -0.12105 0.00183 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57577 0.68063 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95258188D-06 EMin= 6.64747786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826689 RMS(Int)= 0.00004154 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.81323 -0.00064 0.00000 0.00000 -0.00000 15.81323 R2 14.75139 0.00021 0.00000 0.01603 0.01603 14.76742 R3 1.82531 -0.00203 0.00000 -0.00410 -0.00409 1.82122 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82122 A1 1.82266 -0.00013 0.00000 0.00004 0.00004 1.82270 A2 2.14218 0.00029 0.00000 -0.00937 -0.00936 2.13282 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014981 0.001800 NO RMS Displacement 0.008261 0.001200 NO Predicted change in Energy=-4.474563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084949 0.000000 -3.903478 2 8 0 -0.224159 -0.000000 4.463364 3 1 0 0.547129 -0.000000 3.885500 4 1 0 -0.976028 0.000000 3.860453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.368000 0.000000 3 H 7.814583 0.963749 0.000000 4 H 7.814899 0.963747 1.523363 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1707186 0.4997356 0.4991584 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5794595643 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 off. Nuclear repulsion after empirical dispersion term = 31.5788769692 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003151 -0.000000 -0.000620 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69636512 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006927 0.000000000 0.000428420 2 8 0.000008215 0.000000000 -0.000429155 3 1 -0.000001467 -0.000000000 0.000000612 4 1 0.000000180 -0.000000000 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429155 RMS 0.000175080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331925 RMS 0.000142543 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 440 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7035D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10629 -0.03331 0.62824 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00985 -0.00032 0.08586 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14036 0.57586 0.68137 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66933852D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.81323 -0.00033 -0.00000 0.00000 0.00000 15.81323 R2 14.76742 -0.00010 0.00000 -0.00002 -0.00002 14.76740 R3 1.82122 -0.00006 -0.00000 -0.00000 -0.00000 1.82122 R4 1.82122 -0.00000 -0.00000 0.00000 0.00000 1.82122 A1 1.82270 -0.00000 0.00000 0.00000 0.00000 1.82271 A2 2.13282 -0.00014 -0.00000 0.00002 0.00001 2.13284 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.556168D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.368 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8146 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4332 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2018 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846181 RMS(Int)= 0.00407091 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00407087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407087 Iteration 1 RMS(Cart)= 0.00190947 RMS(Int)= 0.00091925 Iteration 2 RMS(Cart)= 0.00043118 RMS(Int)= 0.00099640 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103301 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104210 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104420 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104467 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083134 0.000000 -3.912127 2 8 0 -0.221765 -0.000000 4.466726 3 1 0 0.545968 -0.000000 3.880575 4 1 0 -0.979076 0.000000 3.870664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.380000 0.000000 3 H 7.818055 0.965912 0.000000 4 H 7.834191 0.963748 1.525076 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2301796 0.4983028 0.4977277 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5369786364 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 off. Nuclear repulsion after empirical dispersion term = 31.5363961214 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003354 0.000000 -0.011363 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69635094 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007630 0.000000000 0.000426599 2 8 0.001723396 0.000000000 -0.001630452 3 1 -0.001753912 -0.000000000 0.001261197 4 1 0.000038146 -0.000000000 -0.000057345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753912 RMS 0.000934616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029928 RMS 0.000816655 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 441 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10629 -0.03331 0.62824 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00985 -0.00032 0.08586 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57578 0.68064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95256196D-06 EMin= 6.64790321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826833 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00003983 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.83590 -0.00064 0.00000 0.00000 -0.00000 15.83590 R2 14.77398 0.00021 0.00000 0.01603 0.01604 14.79002 R3 1.82531 -0.00203 0.00000 -0.00410 -0.00409 1.82122 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82121 A1 1.82271 -0.00013 0.00000 0.00004 0.00004 1.82275 A2 2.14232 0.00029 0.00000 -0.00937 -0.00936 2.13296 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014984 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-4.474560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084796 0.000000 -3.912487 2 8 0 -0.224207 0.000000 4.466354 3 1 0 0.547089 -0.000000 3.888504 4 1 0 -0.976093 0.000000 3.863467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.380000 0.000000 3 H 7.826541 0.963746 0.000000 4 H 7.826868 0.963745 1.523387 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1570027 0.4982947 0.4977208 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5468737393 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 off. Nuclear repulsion after empirical dispersion term = 31.5462912270 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003150 0.000000 -0.000620 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69635542 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006897 -0.000000000 0.000426437 2 8 0.000008155 -0.000000000 -0.000427163 3 1 -0.000001425 0.000000000 0.000000605 4 1 0.000000167 0.000000000 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427163 RMS 0.000174268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330392 RMS 0.000141884 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 441 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7040D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10630 -0.03331 0.62828 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08587 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57587 0.68140 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66954671D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.83590 -0.00033 -0.00000 0.00000 0.00000 15.83590 R2 14.79002 -0.00010 0.00000 -0.00002 -0.00002 14.79000 R3 1.82122 -0.00006 -0.00000 -0.00000 -0.00000 1.82122 R4 1.82121 -0.00000 -0.00000 0.00000 0.00000 1.82121 A1 1.82275 -0.00000 0.00000 0.00000 0.00000 1.82275 A2 2.13296 -0.00014 -0.00000 0.00002 0.00001 2.13297 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.570321D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.38 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8265 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4359 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2094 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846218 RMS(Int)= 0.00407088 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00407084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407084 Iteration 1 RMS(Cart)= 0.00190953 RMS(Int)= 0.00091923 Iteration 2 RMS(Cart)= 0.00043119 RMS(Int)= 0.00099638 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103299 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104208 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104418 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104465 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082983 0.000000 -3.921135 2 8 0 -0.221812 0.000000 4.469716 3 1 0 0.545928 -0.000000 3.883579 4 1 0 -0.979140 0.000000 3.873678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.392000 0.000000 3 H 7.830013 0.965910 0.000000 4 H 7.846159 0.963746 1.525101 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2165815 0.4968681 0.4962962 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5044866922 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 off. Nuclear repulsion after empirical dispersion term = 31.5039042592 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003352 0.000000 -0.011363 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69634129 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007603 -0.000000000 0.000424659 2 8 0.001723384 -0.000000000 -0.001628380 3 1 -0.001753878 0.000000000 0.001261136 4 1 0.000038097 0.000000000 -0.000057416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753878 RMS 0.000934227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029598 RMS 0.000816417 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 442 out of 501 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 R4 A1 R1 0.04711 R2 -0.00563 0.02445 R3 0.10630 -0.03331 0.62828 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08587 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57579 0.68067 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95244308D-06 EMin= 6.64811441D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827010 RMS(Int)= 0.00004158 Iteration 2 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.85858 -0.00063 0.00000 0.00000 -0.00000 15.85858 R2 14.79658 0.00021 0.00000 0.01603 0.01604 14.81262 R3 1.82531 -0.00203 0.00000 -0.00410 -0.00409 1.82121 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82121 A1 1.82275 -0.00013 0.00000 0.00004 0.00004 1.82280 A2 2.14245 0.00029 0.00000 -0.00937 -0.00936 2.13309 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014987 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.474507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084643 0.000000 -3.921495 2 8 0 -0.224256 -0.000000 4.469344 3 1 0 0.547049 -0.000000 3.891510 4 1 0 -0.976157 0.000000 3.866479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.392000 0.000000 3 H 7.838500 0.963744 0.000000 4 H 7.838835 0.963743 1.523411 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1433959 0.4968600 0.4962894 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.5143823322 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 off. Nuclear repulsion after empirical dispersion term = 31.5137999019 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003149 -0.000000 -0.000620 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69634577 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006868 0.000000000 0.000424500 2 8 0.000008100 0.000000000 -0.000425218 3 1 -0.000001389 -0.000000000 0.000000599 4 1 0.000000157 -0.000000000 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425218 RMS 0.000173476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328895 RMS 0.000141241 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 442 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10631 -0.03331 0.62834 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08588 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57588 0.68145 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66956095D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.85858 -0.00033 -0.00000 0.00000 0.00000 15.85858 R2 14.81262 -0.00010 0.00000 -0.00002 -0.00002 14.81260 R3 1.82121 -0.00006 -0.00000 -0.00000 -0.00000 1.82121 R4 1.82121 -0.00000 -0.00000 0.00000 0.00000 1.82121 A1 1.82280 -0.00000 0.00000 0.00000 0.00000 1.82280 A2 2.13309 -0.00014 -0.00000 0.00001 0.00001 2.13310 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.580782D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.392 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8385 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4386 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2168 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846255 RMS(Int)= 0.00407085 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00407081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407081 Iteration 1 RMS(Cart)= 0.00190959 RMS(Int)= 0.00091922 Iteration 2 RMS(Cart)= 0.00043120 RMS(Int)= 0.00099636 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103297 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104206 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104415 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104463 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082832 0.000000 -3.930144 2 8 0 -0.221861 0.000000 4.472706 3 1 0 0.545889 -0.000000 3.886585 4 1 0 -0.979203 0.000000 3.876691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.404000 0.000000 3 H 7.841973 0.965908 0.000000 4 H 7.858126 0.963744 1.525124 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2030864 0.4954396 0.4948710 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4720888068 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 off. Nuclear repulsion after empirical dispersion term = 31.4715064549 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003350 0.000000 -0.011364 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69633169 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007578 -0.000000000 0.000422765 2 8 0.001723371 -0.000000000 -0.001626347 3 1 -0.001753843 0.000000000 0.001261067 4 1 0.000038050 0.000000000 -0.000057485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753843 RMS 0.000933845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029272 RMS 0.000816184 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 443 out of 501 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 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10631 -0.03331 0.62834 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08588 0.00479 0.15542 A2 -0.02347 0.02392 -0.12105 0.00184 -0.02402 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14035 0.57581 0.68072 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95221048D-06 EMin= 6.64813218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827211 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.88126 -0.00063 0.00000 0.00000 -0.00000 15.88126 R2 14.81918 0.00021 0.00000 0.01604 0.01604 14.83522 R3 1.82530 -0.00203 0.00000 -0.00410 -0.00409 1.82121 R4 1.82121 0.00001 0.00000 -0.00001 -0.00001 1.82121 A1 1.82280 -0.00013 0.00000 0.00004 0.00004 1.82284 A2 2.14258 0.00029 0.00000 -0.00937 -0.00936 2.13321 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014991 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.474397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084490 0.000000 -3.930503 2 8 0 -0.224306 0.000000 4.472334 3 1 0 0.547009 -0.000000 3.894518 4 1 0 -0.976220 -0.000000 3.869490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.404000 0.000000 3 H 7.850461 0.963742 0.000000 4 H 7.850801 0.963740 1.523435 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1298944 0.4954315 0.4948641 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4819849228 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 off. Nuclear repulsion after empirical dispersion term = 31.4814025737 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003148 0.000000 -0.000619 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69633617 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006842 -0.000000000 0.000422608 2 8 0.000008052 -0.000000000 -0.000423320 3 1 -0.000001361 0.000000000 0.000000595 4 1 0.000000150 0.000000000 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423320 RMS 0.000172702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327433 RMS 0.000140613 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 443 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7058D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10632 -0.03331 0.62842 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08590 0.00479 0.15542 A2 -0.02347 0.02392 -0.12106 0.00184 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57590 0.68151 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66940736D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.88126 -0.00033 -0.00000 0.00000 0.00000 15.88126 R2 14.83522 -0.00009 0.00000 -0.00002 -0.00002 14.83521 R3 1.82121 -0.00006 -0.00000 -0.00000 -0.00000 1.82121 R4 1.82121 -0.00000 -0.00000 0.00000 0.00000 1.82121 A1 1.82284 -0.00000 0.00000 0.00000 0.00000 1.82285 A2 2.13321 -0.00014 -0.00000 0.00001 0.00001 2.13322 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.586715D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.404 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8505 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4412 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2241 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846292 RMS(Int)= 0.00407082 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00407078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407078 Iteration 1 RMS(Cart)= 0.00190964 RMS(Int)= 0.00091920 Iteration 2 RMS(Cart)= 0.00043121 RMS(Int)= 0.00099634 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103294 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104203 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104413 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104460 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082682 0.000000 -3.939152 2 8 0 -0.221910 0.000000 4.475696 3 1 0 0.545850 -0.000000 3.889592 4 1 0 -0.979266 0.000000 3.879701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.416000 0.000000 3 H 7.853935 0.965905 0.000000 4 H 7.870091 0.963742 1.525148 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1896908 0.4940172 0.4934518 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4397845677 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 off. Nuclear repulsion after empirical dispersion term = 31.4392022960 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003348 -0.000000 -0.011364 Rot= 1.000000 -0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69632212 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007554 -0.000000000 0.000420915 2 8 0.001723359 -0.000000000 -0.001624352 3 1 -0.001753810 0.000000000 0.001260988 4 1 0.000038005 0.000000000 -0.000057551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753810 RMS 0.000933470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028950 RMS 0.000815954 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 444 out of 501 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 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10632 -0.03331 0.62842 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00032 0.08590 0.00479 0.15542 A2 -0.02347 0.02392 -0.12106 0.00184 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57582 0.68078 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95185978D-06 EMin= 6.64798246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827427 RMS(Int)= 0.00004163 Iteration 2 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.90393 -0.00063 0.00000 0.00000 -0.00000 15.90393 R2 14.84179 0.00021 0.00000 0.01604 0.01604 14.85783 R3 1.82530 -0.00203 0.00000 -0.00410 -0.00409 1.82120 R4 1.82121 0.00001 0.00000 -0.00001 -0.00001 1.82120 A1 1.82285 -0.00013 0.00000 0.00004 0.00004 1.82289 A2 2.14270 0.00029 0.00000 -0.00937 -0.00937 2.13334 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014995 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.474228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084338 0.000000 -3.939511 2 8 0 -0.224357 -0.000000 4.475324 3 1 0 0.546970 -0.000000 3.897527 4 1 0 -0.976283 0.000000 3.872498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.416000 0.000000 3 H 7.862425 0.963740 0.000000 4 H 7.862764 0.963738 1.523458 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1164973 0.4940091 0.4934450 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4496811025 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 off. Nuclear repulsion after empirical dispersion term = 31.4490988335 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003147 -0.000000 -0.000619 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69632660 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006816 -0.000000000 0.000420761 2 8 0.000008010 -0.000000000 -0.000421470 3 1 -0.000001340 0.000000000 0.000000593 4 1 0.000000146 0.000000000 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421470 RMS 0.000171947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326005 RMS 0.000140000 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 444 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7068D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10634 -0.03331 0.62850 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00033 0.08591 0.00479 0.15542 A2 -0.02347 0.02392 -0.12107 0.00184 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57591 0.68158 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66911798D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.90393 -0.00033 -0.00000 0.00000 0.00000 15.90394 R2 14.85783 -0.00009 0.00000 -0.00002 -0.00001 14.85781 R3 1.82120 -0.00006 -0.00000 -0.00000 -0.00000 1.82120 R4 1.82120 -0.00000 -0.00000 0.00000 0.00000 1.82120 A1 1.82289 -0.00000 0.00000 0.00000 0.00000 1.82289 A2 2.13334 -0.00014 -0.00000 0.00001 0.00001 2.13335 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.587388D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.416 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8624 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4439 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2312 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846328 RMS(Int)= 0.00407079 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00407075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407075 Iteration 1 RMS(Cart)= 0.00190969 RMS(Int)= 0.00091917 Iteration 2 RMS(Cart)= 0.00043121 RMS(Int)= 0.00099631 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103291 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104201 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104410 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104457 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082532 0.000000 -3.948160 2 8 0 -0.221960 0.000000 4.478686 3 1 0 0.545812 -0.000000 3.892601 4 1 0 -0.979328 0.000000 3.882710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.428000 0.000000 3 H 7.865898 0.965903 0.000000 4 H 7.882054 0.963739 1.525172 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1763911 0.4926009 0.4920388 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4075735637 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 off. Nuclear repulsion after empirical dispersion term = 31.4069913714 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003347 0.000000 -0.011364 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69631260 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007531 -0.000000000 0.000419109 2 8 0.001723346 -0.000000000 -0.001622395 3 1 -0.001753778 0.000000000 0.001260900 4 1 0.000037963 0.000000000 -0.000057614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753778 RMS 0.000933103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028633 RMS 0.000815729 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 445 out of 501 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 R4 A1 R1 0.04712 R2 -0.00563 0.02445 R3 0.10634 -0.03331 0.62850 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00984 -0.00033 0.08591 0.00479 0.15542 A2 -0.02347 0.02392 -0.12107 0.00184 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57584 0.68085 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95138987D-06 EMin= 6.64769711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827649 RMS(Int)= 0.00004165 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.92661 -0.00063 0.00000 0.00000 -0.00000 15.92661 R2 14.86439 0.00021 0.00000 0.01604 0.01605 14.88044 R3 1.82529 -0.00203 0.00000 -0.00410 -0.00409 1.82120 R4 1.82120 0.00001 0.00000 -0.00001 -0.00001 1.82120 A1 1.82289 -0.00013 0.00000 0.00004 0.00004 1.82293 A2 2.14282 0.00029 0.00000 -0.00938 -0.00937 2.13346 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.014999 0.001800 NO RMS Displacement 0.008270 0.001200 NO Predicted change in Energy=-4.473999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084186 0.000000 -3.948519 2 8 0 -0.224409 0.000000 4.478314 3 1 0 0.546932 -0.000000 3.900539 4 1 0 -0.976344 0.000000 3.875504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.428000 0.000000 3 H 7.874390 0.963738 0.000000 4 H 7.874725 0.963736 1.523482 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1032016 0.4925929 0.4920320 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.4174704640 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 off. Nuclear repulsion after empirical dispersion term = 31.4168882743 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003147 0.000000 -0.000619 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69631708 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006793 -0.000000000 0.000418958 2 8 0.000007974 -0.000000000 -0.000419665 3 1 -0.000001326 0.000000000 0.000000592 4 1 0.000000144 0.000000000 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419665 RMS 0.000171210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324613 RMS 0.000139401 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 445 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7079D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10636 -0.03331 0.62859 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00983 -0.00033 0.08593 0.00479 0.15542 A2 -0.02348 0.02392 -0.12108 0.00183 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57593 0.68166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66872451D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.92661 -0.00032 -0.00000 0.00000 0.00000 15.92661 R2 14.88044 -0.00009 0.00000 -0.00002 -0.00001 14.88043 R3 1.82120 -0.00006 -0.00000 -0.00000 -0.00000 1.82120 R4 1.82120 -0.00000 -0.00000 0.00000 0.00000 1.82120 A1 1.82293 -0.00000 0.00000 0.00000 0.00000 1.82294 A2 2.13346 -0.00014 -0.00000 0.00001 0.00001 2.13347 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.582998D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.428 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8744 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4465 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2381 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846365 RMS(Int)= 0.00407076 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00407071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407071 Iteration 1 RMS(Cart)= 0.00190975 RMS(Int)= 0.00091915 Iteration 2 RMS(Cart)= 0.00043122 RMS(Int)= 0.00099629 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103289 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104198 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104407 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104455 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082382 0.000000 -3.957168 2 8 0 -0.222010 -0.000000 4.481677 3 1 0 0.545774 0.000000 3.895612 4 1 0 -0.979389 0.000000 3.885717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.440000 0.000000 3 H 7.877864 0.965901 0.000000 4 H 7.894015 0.963737 1.525195 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1631861 0.4911907 0.4906318 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3754553920 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 off. Nuclear repulsion after empirical dispersion term = 31.3748732781 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003345 -0.000000 -0.011364 Rot= 1.000000 -0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69630312 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007510 0.000000000 0.000417346 2 8 0.001723334 0.000000000 -0.001620475 3 1 -0.001753748 -0.000000000 0.001260804 4 1 0.000037924 -0.000000000 -0.000057675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753748 RMS 0.000932741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028321 RMS 0.000815508 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 446 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10636 -0.03331 0.62859 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00983 -0.00033 0.08593 0.00479 0.15542 A2 -0.02348 0.02392 -0.12108 0.00183 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04820 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57585 0.68093 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95079478D-06 EMin= 6.64730771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827868 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.94929 -0.00063 0.00000 0.00000 -0.00000 15.94929 R2 14.88701 0.00021 0.00000 0.01604 0.01605 14.90306 R3 1.82529 -0.00203 0.00000 -0.00410 -0.00409 1.82120 R4 1.82120 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82294 -0.00013 0.00000 0.00004 0.00004 1.82298 A2 2.14295 0.00029 0.00000 -0.00938 -0.00937 2.13358 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015003 0.001800 NO RMS Displacement 0.008273 0.001200 NO Predicted change in Energy=-4.473707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.084034 0.000000 -3.957527 2 8 0 -0.224461 -0.000000 4.481304 3 1 0 0.546894 -0.000000 3.903552 4 1 0 -0.976406 0.000000 3.878509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.440000 0.000000 3 H 7.886357 0.963735 0.000000 4 H 7.886684 0.963734 1.523505 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0900056 0.4911828 0.4906250 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3853526023 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 off. Nuclear repulsion after empirical dispersion term = 31.3847704910 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003146 0.000000 -0.000618 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69630760 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006771 0.000000000 0.000417198 2 8 0.000007945 0.000000000 -0.000417906 3 1 -0.000001321 -0.000000000 0.000000593 4 1 0.000000146 -0.000000000 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417906 RMS 0.000170492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323254 RMS 0.000138817 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 446 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7090D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10637 -0.03331 0.62868 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00983 -0.00033 0.08595 0.00479 0.15543 A2 -0.02348 0.02392 -0.12110 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14035 0.57595 0.68174 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66825756D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.94929 -0.00032 -0.00000 0.00000 0.00000 15.94929 R2 14.90306 -0.00009 0.00000 -0.00002 -0.00001 14.90304 R3 1.82120 -0.00006 -0.00000 -0.00000 -0.00000 1.82119 R4 1.82119 -0.00000 -0.00000 0.00000 0.00000 1.82119 A1 1.82298 -0.00000 0.00000 0.00000 0.00000 1.82298 A2 2.13358 -0.00013 -0.00000 0.00001 0.00001 2.13359 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.573595D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.44 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8864 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4491 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2449 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846402 RMS(Int)= 0.00407072 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00407068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407068 Iteration 1 RMS(Cart)= 0.00190980 RMS(Int)= 0.00091912 Iteration 2 RMS(Cart)= 0.00043122 RMS(Int)= 0.00099626 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103286 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104195 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104404 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104451 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082233 0.000000 -3.966176 2 8 0 -0.222062 -0.000000 4.484667 3 1 0 0.545737 -0.000000 3.898625 4 1 0 -0.979449 0.000000 3.888722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.452000 0.000000 3 H 7.889832 0.965899 0.000000 4 H 7.905974 0.963735 1.525218 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1500745 0.4897866 0.4892308 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3434296504 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 off. Nuclear repulsion after empirical dispersion term = 31.3428476141 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003343 0.000000 -0.011364 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69629368 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007490 0.000000000 0.000415626 2 8 0.001723323 0.000000000 -0.001618592 3 1 -0.001753721 -0.000000000 0.001260699 4 1 0.000037887 -0.000000000 -0.000057732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753721 RMS 0.000932387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028014 RMS 0.000815291 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 447 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10637 -0.03331 0.62868 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00983 -0.00033 0.08595 0.00479 0.15543 A2 -0.02348 0.02392 -0.12110 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57587 0.68101 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95008242D-06 EMin= 6.64684475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828077 RMS(Int)= 0.00004170 Iteration 2 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.97197 -0.00063 0.00000 0.00000 -0.00000 15.97196 R2 14.90962 0.00021 0.00000 0.01605 0.01605 14.92567 R3 1.82528 -0.00203 0.00000 -0.00410 -0.00409 1.82119 R4 1.82120 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82298 -0.00013 0.00000 0.00004 0.00004 1.82302 A2 2.14306 0.00029 0.00000 -0.00938 -0.00937 2.13369 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015007 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-4.473356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083883 0.000000 -3.966535 2 8 0 -0.224514 -0.000000 4.484295 3 1 0 0.546856 -0.000000 3.906567 4 1 0 -0.976466 0.000000 3.881512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.452000 0.000000 3 H 7.898327 0.963733 0.000000 4 H 7.898642 0.963732 1.523528 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0769092 0.4897787 0.4892241 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3533271263 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 off. Nuclear repulsion after empirical dispersion term = 31.3527450926 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003145 -0.000000 -0.000618 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69629816 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006750 0.000000000 0.000415481 2 8 0.000007922 0.000000000 -0.000416190 3 1 -0.000001322 -0.000000000 0.000000596 4 1 0.000000150 -0.000000000 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416190 RMS 0.000169791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321927 RMS 0.000138247 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 447 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7100D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10639 -0.03331 0.62878 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00983 -0.00033 0.08596 0.00479 0.15543 A2 -0.02348 0.02391 -0.12111 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57597 0.68182 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66774635D-03 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.97196 -0.00032 -0.00000 0.00000 0.00000 15.97197 R2 14.92567 -0.00009 0.00000 -0.00002 -0.00001 14.92566 R3 1.82119 -0.00006 -0.00000 -0.00000 -0.00000 1.82119 R4 1.82119 -0.00000 -0.00000 -0.00000 -0.00000 1.82119 A1 1.82302 -0.00000 0.00000 0.00000 0.00000 1.82303 A2 2.13369 -0.00013 -0.00000 0.00001 0.00001 2.13370 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.559524D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.452 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8983 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4516 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2515 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846439 RMS(Int)= 0.00407068 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00407064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407064 Iteration 1 RMS(Cart)= 0.00190984 RMS(Int)= 0.00091910 Iteration 2 RMS(Cart)= 0.00043122 RMS(Int)= 0.00099623 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103282 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104191 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104401 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104448 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082085 0.000000 -3.975184 2 8 0 -0.222114 -0.000000 4.487657 3 1 0 0.545700 -0.000000 3.901639 4 1 0 -0.979509 0.000000 3.891726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.464000 0.000000 3 H 7.901801 0.965896 0.000000 4 H 7.917932 0.963733 1.525241 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1370555 0.4883885 0.4878359 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3114959391 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 off. Nuclear repulsion after empirical dispersion term = 31.3109139796 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003342 0.000000 -0.011364 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69628427 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007471 0.000000000 0.000413946 2 8 0.001723313 0.000000000 -0.001616745 3 1 -0.001753695 -0.000000000 0.001260586 4 1 0.000037853 -0.000000000 -0.000057787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753695 RMS 0.000932040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027713 RMS 0.000815079 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 448 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10639 -0.03331 0.62878 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00983 -0.00033 0.08596 0.00479 0.15543 A2 -0.02348 0.02391 -0.12111 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57589 0.68109 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94925976D-06 EMin= 6.64633732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828269 RMS(Int)= 0.00004173 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.99464 -0.00063 0.00000 0.00000 -0.00000 15.99464 R2 14.93224 0.00021 0.00000 0.01605 0.01606 14.94830 R3 1.82528 -0.00203 0.00000 -0.00409 -0.00409 1.82119 R4 1.82119 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82303 -0.00013 0.00000 0.00004 0.00004 1.82307 A2 2.14318 0.00029 0.00000 -0.00938 -0.00937 2.13380 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015011 0.001800 NO RMS Displacement 0.008277 0.001200 NO Predicted change in Energy=-4.472950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083732 0.000000 -3.975543 2 8 0 -0.224568 0.000000 4.487285 3 1 0 0.546819 -0.000000 3.909583 4 1 0 -0.976526 0.000000 3.884513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.464000 0.000000 3 H 7.910297 0.963731 0.000000 4 H 7.910598 0.963730 1.523551 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0639113 0.4883806 0.4878292 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.3213936435 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 off. Nuclear repulsion after empirical dispersion term = 31.3208116865 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003144 0.000000 -0.000618 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69628875 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006731 -0.000000000 0.000413804 2 8 0.000007903 -0.000000000 -0.000414517 3 1 -0.000001329 0.000000000 0.000000600 4 1 0.000000157 0.000000000 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414517 RMS 0.000169108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320632 RMS 0.000137691 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 448 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7109D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10640 -0.03331 0.62887 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02348 0.02391 -0.12112 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57598 0.68189 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66721581D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.99464 -0.00032 -0.00000 0.00000 0.00000 15.99464 R2 14.94830 -0.00009 0.00000 -0.00002 -0.00001 14.94828 R3 1.82119 -0.00006 -0.00000 -0.00000 -0.00000 1.82119 R4 1.82119 -0.00000 -0.00000 -0.00000 -0.00000 1.82119 A1 1.82307 -0.00000 0.00000 0.00000 0.00000 1.82307 A2 2.13380 -0.00013 -0.00000 0.00001 0.00001 2.13381 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.541345D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.464 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9103 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4542 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.258 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846476 RMS(Int)= 0.00407064 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00407060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407060 Iteration 1 RMS(Cart)= 0.00190989 RMS(Int)= 0.00091907 Iteration 2 RMS(Cart)= 0.00043122 RMS(Int)= 0.00099620 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103279 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104188 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104397 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104445 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081936 0.000000 -3.984192 2 8 0 -0.222167 -0.000000 4.490648 3 1 0 0.545664 -0.000000 3.904655 4 1 0 -0.979568 0.000000 3.894728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.476000 0.000000 3 H 7.913772 0.965894 0.000000 4 H 7.929888 0.963731 1.525264 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1241291 0.4869963 0.4864468 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2796538632 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 off. Nuclear repulsion after empirical dispersion term = 31.2790719796 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003340 -0.000000 -0.011364 Rot= 1.000000 -0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69627491 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007454 0.000000000 0.000412306 2 8 0.001723303 0.000000000 -0.001614935 3 1 -0.001753671 -0.000000000 0.001260467 4 1 0.000037822 -0.000000000 -0.000057838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753671 RMS 0.000931699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027416 RMS 0.000814871 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 449 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10640 -0.03331 0.62887 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02348 0.02391 -0.12112 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57591 0.68116 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94833599D-06 EMin= 6.64581030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828440 RMS(Int)= 0.00004175 Iteration 2 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.01732 -0.00063 0.00000 0.00000 -0.00000 16.01732 R2 14.95486 0.00021 0.00000 0.01605 0.01606 14.97092 R3 1.82528 -0.00203 0.00000 -0.00409 -0.00409 1.82118 R4 1.82119 0.00001 0.00000 -0.00001 -0.00001 1.82118 A1 1.82307 -0.00013 0.00000 0.00004 0.00004 1.82311 A2 2.14329 0.00029 0.00000 -0.00938 -0.00938 2.13392 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015014 0.001800 NO RMS Displacement 0.008278 0.001200 NO Predicted change in Energy=-4.472494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083582 0.000000 -3.984551 2 8 0 -0.224622 -0.000000 4.490276 3 1 0 0.546782 -0.000000 3.912600 4 1 0 -0.976585 0.000000 3.887513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.476000 0.000000 3 H 7.922269 0.963729 0.000000 4 H 7.922553 0.963728 1.523574 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0510112 0.4869885 0.4864402 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2895517665 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 off. Nuclear repulsion after empirical dispersion term = 31.2889698854 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003144 0.000000 -0.000618 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69627939 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006713 0.000000000 0.000412167 2 8 0.000007889 0.000000000 -0.000412885 3 1 -0.000001341 -0.000000000 0.000000605 4 1 0.000000166 -0.000000000 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412885 RMS 0.000168440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319368 RMS 0.000137148 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 449 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7117D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10642 -0.03331 0.62896 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00033 0.08599 0.00479 0.15543 A2 -0.02349 0.02391 -0.12113 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57600 0.68197 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66668610D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.01732 -0.00032 -0.00000 0.00000 0.00000 16.01732 R2 14.97092 -0.00009 0.00000 -0.00002 -0.00001 14.97091 R3 1.82118 -0.00006 -0.00000 -0.00000 -0.00000 1.82118 R4 1.82118 -0.00000 -0.00000 -0.00000 -0.00000 1.82118 A1 1.82311 -0.00000 0.00000 0.00000 0.00000 1.82311 A2 2.13392 -0.00013 -0.00000 0.00001 0.00001 2.13393 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.519701D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.476 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9223 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4567 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2644 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846513 RMS(Int)= 0.00407060 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00407056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407056 Iteration 1 RMS(Cart)= 0.00190994 RMS(Int)= 0.00091904 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099617 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103276 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104185 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104394 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104441 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081788 0.000000 -3.993200 2 8 0 -0.222220 -0.000000 4.493638 3 1 0 0.545627 -0.000000 3.907671 4 1 0 -0.979627 0.000000 3.897728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.488000 0.000000 3 H 7.925744 0.965892 0.000000 4 H 7.941843 0.963729 1.525287 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1112954 0.4856101 0.4850638 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2479030311 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 off. Nuclear repulsion after empirical dispersion term = 31.2473212225 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003339 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69626558 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007437 0.000000000 0.000410704 2 8 0.001723294 0.000000000 -0.001613159 3 1 -0.001753648 -0.000000000 0.001260342 4 1 0.000037792 -0.000000000 -0.000057886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753648 RMS 0.000931365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027125 RMS 0.000814666 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 450 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02444 R3 0.10642 -0.03331 0.62896 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00033 0.08599 0.00479 0.15543 A2 -0.02349 0.02391 -0.12113 0.00183 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00665 0.01218 0.14034 0.57592 0.68124 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94732150D-06 EMin= 6.64528381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828585 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.04000 -0.00062 0.00000 0.00000 -0.00000 16.04000 R2 14.97748 0.00021 0.00000 0.01605 0.01606 14.99354 R3 1.82527 -0.00203 0.00000 -0.00409 -0.00409 1.82118 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82118 A1 1.82312 -0.00013 0.00000 0.00004 0.00004 1.82316 A2 2.14340 0.00029 0.00000 -0.00938 -0.00938 2.13403 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015017 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy=-4.471993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083432 0.000000 -3.993558 2 8 0 -0.224677 -0.000000 4.493266 3 1 0 0.546746 -0.000000 3.915618 4 1 0 -0.976644 0.000000 3.890512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.488000 0.000000 3 H 7.934242 0.963727 0.000000 4 H 7.934507 0.963726 1.523596 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0382082 0.4856023 0.4850571 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2578011118 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 off. Nuclear repulsion after empirical dispersion term = 31.2572193057 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003143 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69627006 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006697 0.000000000 0.000410567 2 8 0.000007877 0.000000000 -0.000411291 3 1 -0.000001356 -0.000000000 0.000000610 4 1 0.000000176 -0.000000000 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411291 RMS 0.000167788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318133 RMS 0.000136617 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 450 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7123D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10643 -0.03331 0.62904 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12114 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57601 0.68203 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66617216D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.04000 -0.00032 -0.00000 0.00000 0.00000 16.04000 R2 14.99354 -0.00009 0.00000 -0.00002 -0.00001 14.99353 R3 1.82118 -0.00006 -0.00000 -0.00000 -0.00000 1.82118 R4 1.82118 -0.00000 -0.00000 -0.00000 -0.00000 1.82118 A1 1.82316 -0.00000 0.00000 0.00000 0.00000 1.82316 A2 2.13403 -0.00013 -0.00000 0.00001 0.00001 2.13404 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.495310D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.488 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9342 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4592 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2707 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846550 RMS(Int)= 0.00407056 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00407051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407051 Iteration 1 RMS(Cart)= 0.00190998 RMS(Int)= 0.00091901 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099614 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103272 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104181 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104390 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104438 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081640 0.000000 -4.002208 2 8 0 -0.222274 0.000000 4.496629 3 1 0 0.545591 -0.000000 3.910688 4 1 0 -0.979685 0.000000 3.900728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.500000 0.000000 3 H 7.937716 0.965890 0.000000 4 H 7.953796 0.963727 1.525309 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0985545 0.4842298 0.4836865 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2162430519 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 off. Nuclear repulsion after empirical dispersion term = 31.2156613176 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003338 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69625628 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007422 -0.000000000 0.000409138 2 8 0.001723285 -0.000000000 -0.001611419 3 1 -0.001753626 0.000000000 0.001260213 4 1 0.000037763 0.000000000 -0.000057931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753626 RMS 0.000931037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026839 RMS 0.000814466 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 451 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10643 -0.03331 0.62904 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12114 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57594 0.68130 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94622917D-06 EMin= 6.64477274D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828703 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.06267 -0.00062 0.00000 0.00000 -0.00000 16.06267 R2 15.00011 0.00021 0.00000 0.01606 0.01606 15.01617 R3 1.82527 -0.00203 0.00000 -0.00409 -0.00409 1.82118 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82117 A1 1.82316 -0.00013 0.00000 0.00004 0.00004 1.82320 A2 2.14351 0.00029 0.00000 -0.00939 -0.00938 2.13414 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015020 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.471452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083282 0.000000 -4.002566 2 8 0 -0.224732 -0.000000 4.496257 3 1 0 0.546709 -0.000000 3.918637 4 1 0 -0.976703 0.000000 3.893510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.500000 0.000000 3 H 7.946215 0.963725 0.000000 4 H 7.946460 0.963724 1.523619 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0255012 0.4842220 0.4836799 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.2261412977 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 off. Nuclear repulsion after empirical dispersion term = 31.2255595658 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003141 -0.000000 -0.000617 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69626076 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006682 -0.000000000 0.000409004 2 8 0.000007868 0.000000000 -0.000409734 3 1 -0.000001372 -0.000000000 0.000000615 4 1 0.000000186 -0.000000000 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409734 RMS 0.000167151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316926 RMS 0.000136098 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 451 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7127D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10644 -0.03331 0.62911 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08601 0.00479 0.15543 A2 -0.02349 0.02391 -0.12115 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57603 0.68209 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66568302D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.06267 -0.00032 -0.00000 0.00000 0.00000 16.06267 R2 15.01617 -0.00009 0.00001 -0.00002 -0.00001 15.01616 R3 1.82118 -0.00006 -0.00000 -0.00000 -0.00000 1.82118 R4 1.82117 -0.00000 -0.00000 -0.00000 -0.00000 1.82117 A1 1.82320 -0.00000 0.00000 0.00000 0.00000 1.82320 A2 2.13414 -0.00013 -0.00000 0.00001 0.00001 2.13414 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.469000D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.5 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9462 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4617 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2769 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846586 RMS(Int)= 0.00407051 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00407047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407047 Iteration 1 RMS(Cart)= 0.00191002 RMS(Int)= 0.00091899 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099610 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103269 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104177 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104387 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104434 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081492 0.000000 -4.011215 2 8 0 -0.222328 -0.000000 4.499620 3 1 0 0.545556 -0.000000 3.913706 4 1 0 -0.979743 0.000000 3.903727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.512000 0.000000 3 H 7.949690 0.965888 0.000000 4 H 7.965750 0.963725 1.525331 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0859065 0.4828554 0.4823152 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1846735406 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 off. Nuclear repulsion after empirical dispersion term = 31.1840918797 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003336 -0.000000 -0.011365 Rot= 1.000000 -0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69624703 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007407 0.000000000 0.000407605 2 8 0.001723276 0.000000000 -0.001609712 3 1 -0.001753605 -0.000000000 0.001260081 4 1 0.000037735 -0.000000000 -0.000057974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753605 RMS 0.000930715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026558 RMS 0.000814269 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 452 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10644 -0.03331 0.62911 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08601 0.00479 0.15543 A2 -0.02349 0.02391 -0.12115 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14033 0.57595 0.68136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94507135D-06 EMin= 6.64428613D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828795 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.08535 -0.00062 0.00000 0.00000 -0.00000 16.08535 R2 15.02274 0.00021 0.00000 0.01606 0.01606 15.03880 R3 1.82526 -0.00203 0.00000 -0.00409 -0.00409 1.82117 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82117 A1 1.82320 -0.00013 0.00000 0.00004 0.00004 1.82324 A2 2.14362 0.00029 0.00000 -0.00939 -0.00938 2.13424 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015022 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.470879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.083132 0.000000 -4.011573 2 8 0 -0.224787 0.000000 4.499248 3 1 0 0.546672 -0.000000 3.921656 4 1 0 -0.976761 0.000000 3.896508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.512000 0.000000 3 H 7.958189 0.963723 0.000000 4 H 7.958413 0.963722 1.523641 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0128894 0.4828477 0.4823086 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1945719466 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 off. Nuclear repulsion after empirical dispersion term = 31.1939902881 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003140 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69625151 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006668 -0.000000000 0.000407474 2 8 0.000007860 -0.000000000 -0.000408210 3 1 -0.000001390 0.000000000 0.000000621 4 1 0.000000198 0.000000000 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408210 RMS 0.000166528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315746 RMS 0.000135591 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 452 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7130D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10644 -0.03331 0.62918 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12116 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.01218 0.14034 0.57604 0.68214 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66522374D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.08535 -0.00032 -0.00000 0.00000 0.00000 16.08535 R2 15.03880 -0.00009 0.00001 -0.00002 -0.00001 15.03879 R3 1.82117 -0.00006 -0.00000 -0.00000 -0.00000 1.82117 R4 1.82117 -0.00000 -0.00000 -0.00000 -0.00000 1.82117 A1 1.82324 -0.00000 0.00000 0.00000 0.00000 1.82324 A2 2.13424 -0.00013 -0.00000 0.00001 0.00001 2.13425 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.441453D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.512 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9582 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4641 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2831 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846623 RMS(Int)= 0.00407047 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00407043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407043 Iteration 1 RMS(Cart)= 0.00191007 RMS(Int)= 0.00091896 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099607 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103265 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104174 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104383 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104430 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081344 0.000000 -4.020223 2 8 0 -0.222382 0.000000 4.502610 3 1 0 0.545520 -0.000000 3.916725 4 1 0 -0.979801 -0.000000 3.906726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.524000 0.000000 3 H 7.961664 0.965885 0.000000 4 H 7.977703 0.963723 1.525353 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0733508 0.4814869 0.4809497 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1531941116 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 off. Nuclear repulsion after empirical dispersion term = 31.1526125233 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003335 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69623780 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007393 -0.000000000 0.000406105 2 8 0.001723268 -0.000000000 -0.001608039 3 1 -0.001753583 0.000000000 0.001259947 4 1 0.000037708 0.000000000 -0.000058013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753583 RMS 0.000930400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026281 RMS 0.000814076 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 453 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10644 -0.03331 0.62918 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12116 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57597 0.68141 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94385887D-06 EMin= 6.64382906D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828859 RMS(Int)= 0.00004180 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.10803 -0.00062 0.00000 0.00000 -0.00000 16.10803 R2 15.04536 0.00021 0.00000 0.01606 0.01606 15.06143 R3 1.82526 -0.00203 0.00000 -0.00409 -0.00409 1.82117 R4 1.82117 0.00001 0.00000 -0.00001 -0.00001 1.82117 A1 1.82325 -0.00013 0.00000 0.00004 0.00004 1.82329 A2 2.14373 0.00030 0.00000 -0.00939 -0.00938 2.13435 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015023 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.470279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082982 0.000000 -4.020581 2 8 0 -0.224842 0.000000 4.502238 3 1 0 0.546636 -0.000000 3.924674 4 1 0 -0.976819 0.000000 3.899506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.524000 0.000000 3 H 7.970163 0.963721 0.000000 4 H 7.970365 0.963720 1.523663 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0003704 0.4814791 0.4809431 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1630926787 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 off. Nuclear repulsion after empirical dispersion term = 31.1625110929 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003139 -0.000000 -0.000617 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69624228 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006655 -0.000000000 0.000405976 2 8 0.000007853 -0.000000000 -0.000406719 3 1 -0.000001406 0.000000000 0.000000626 4 1 0.000000209 0.000000000 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406719 RMS 0.000165918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314589 RMS 0.000135094 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 453 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7131D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62923 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12117 0.00183 -0.02405 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57606 0.68219 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66479411D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.10803 -0.00031 -0.00000 0.00000 0.00000 16.10803 R2 15.06143 -0.00009 0.00001 -0.00002 -0.00001 15.06141 R3 1.82117 -0.00006 -0.00000 -0.00000 -0.00000 1.82117 R4 1.82117 -0.00000 -0.00000 -0.00000 -0.00000 1.82117 A1 1.82329 -0.00000 0.00000 0.00000 0.00000 1.82329 A2 2.13435 -0.00013 -0.00000 0.00001 0.00001 2.13436 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.413411D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.524 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9702 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4666 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2893 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846659 RMS(Int)= 0.00407042 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00407038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407038 Iteration 1 RMS(Cart)= 0.00191011 RMS(Int)= 0.00091893 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099604 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103262 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104170 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104379 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104427 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081197 0.000000 -4.029230 2 8 0 -0.222436 -0.000000 4.505601 3 1 0 0.545484 -0.000000 3.919743 4 1 0 -0.979859 0.000000 3.909724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.536000 0.000000 3 H 7.973638 0.965883 0.000000 4 H 7.989656 0.963721 1.525375 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0608867 0.4801241 0.4795899 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1218043830 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 off. Nuclear repulsion after empirical dispersion term = 31.1212228667 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003333 -0.000000 -0.011365 Rot= 1.000000 -0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69622861 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007380 0.000000000 0.000404634 2 8 0.001723259 0.000000000 -0.001606398 3 1 -0.001753561 -0.000000000 0.001259812 4 1 0.000037681 -0.000000000 -0.000058049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753561 RMS 0.000930090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026008 RMS 0.000813887 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 454 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62923 R4 -0.02588 0.01407 0.04865 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12117 0.00183 -0.02405 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57598 0.68146 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94260459D-06 EMin= 6.64340134D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828899 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.13070 -0.00062 0.00000 0.00000 -0.00000 16.13070 R2 15.06799 0.00021 0.00000 0.01606 0.01606 15.08405 R3 1.82525 -0.00203 0.00000 -0.00409 -0.00409 1.82117 R4 1.82117 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82329 -0.00013 0.00000 0.00004 0.00004 1.82333 A2 2.14384 0.00030 0.00000 -0.00939 -0.00938 2.13446 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015024 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.469658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082831 0.000000 -4.029588 2 8 0 -0.224897 0.000000 4.505229 3 1 0 0.546599 -0.000000 3.927693 4 1 0 -0.976878 0.000000 3.902504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.536000 0.000000 3 H 7.982137 0.963719 0.000000 4 H 7.982318 0.963718 1.523685 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9879426 0.4801164 0.4795834 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1317031197 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 off. Nuclear repulsion after empirical dispersion term = 31.1311216057 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003137 0.000000 -0.000616 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69623309 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006644 -0.000000000 0.000404508 2 8 0.000007845 -0.000000000 -0.000405256 3 1 -0.000001422 0.000000000 0.000000631 4 1 0.000000221 0.000000000 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405256 RMS 0.000165320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313456 RMS 0.000134607 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 454 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7131D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62928 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12118 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57607 0.68222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66439055D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.13070 -0.00031 -0.00000 0.00000 0.00000 16.13070 R2 15.08405 -0.00009 0.00001 -0.00002 -0.00001 15.08404 R3 1.82117 -0.00006 -0.00000 -0.00000 -0.00000 1.82116 R4 1.82116 -0.00000 -0.00000 -0.00000 -0.00000 1.82116 A1 1.82333 -0.00000 0.00000 0.00000 0.00000 1.82333 A2 2.13446 -0.00013 -0.00000 0.00001 0.00001 2.13447 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.385539D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.536 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9821 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.469 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2955 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846696 RMS(Int)= 0.00407038 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00407034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407034 Iteration 1 RMS(Cart)= 0.00191015 RMS(Int)= 0.00091890 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099600 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103258 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104166 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104376 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104423 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081049 0.000000 -4.038238 2 8 0 -0.222490 -0.000000 4.508592 3 1 0 0.545448 0.000000 3.922761 4 1 0 -0.979916 0.000000 3.912723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.548000 0.000000 3 H 7.985612 0.965881 0.000000 4 H 8.001609 0.963719 1.525397 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0485128 0.4787671 0.4782360 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0905039759 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 off. Nuclear repulsion after empirical dispersion term = 31.0899225306 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003332 -0.000000 -0.011365 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69621946 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007367 0.000000000 0.000403190 2 8 0.001723251 0.000000000 -0.001604787 3 1 -0.001753538 -0.000000000 0.001259678 4 1 0.000037654 -0.000000000 -0.000058082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753538 RMS 0.000929786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025740 RMS 0.000813700 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 455 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62928 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00982 -0.00034 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12118 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57600 0.68149 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94131854D-06 EMin= 6.64299945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828917 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.15338 -0.00062 0.00000 0.00000 -0.00000 16.15338 R2 15.09062 0.00021 0.00000 0.01606 0.01606 15.10668 R3 1.82525 -0.00203 0.00000 -0.00409 -0.00409 1.82116 R4 1.82117 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82333 -0.00013 0.00000 0.00004 0.00004 1.82337 A2 2.14395 0.00030 0.00000 -0.00939 -0.00938 2.13457 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015025 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.469021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082681 0.000000 -4.038596 2 8 0 -0.224952 -0.000000 4.508220 3 1 0 0.546562 0.000000 3.930712 4 1 0 -0.976936 0.000000 3.905502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.548000 0.000000 3 H 7.994111 0.963717 0.000000 4 H 7.994272 0.963716 1.523707 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9756032 0.4787595 0.4782294 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.1004028946 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 off. Nuclear repulsion after empirical dispersion term = 31.0998214516 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003136 0.000000 -0.000616 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69622393 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006633 0.000000000 0.000403067 2 8 0.000007836 0.000000000 -0.000403820 3 1 -0.000001435 -0.000000000 0.000000635 4 1 0.000000231 -0.000000000 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403820 RMS 0.000164732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312343 RMS 0.000134129 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 455 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7130D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62932 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12118 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14034 0.57608 0.68226 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66400656D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.15338 -0.00031 -0.00000 0.00000 0.00000 16.15338 R2 15.10668 -0.00009 0.00001 -0.00002 -0.00001 15.10667 R3 1.82116 -0.00006 -0.00000 -0.00000 -0.00000 1.82116 R4 1.82116 -0.00000 -0.00000 -0.00000 -0.00000 1.82116 A1 1.82337 -0.00000 0.00000 0.00000 0.00000 1.82337 A2 2.13457 -0.00013 -0.00000 0.00001 0.00001 2.13458 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.358376D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.548 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9941 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4714 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3016 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846732 RMS(Int)= 0.00407034 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00407030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407030 Iteration 1 RMS(Cart)= 0.00191019 RMS(Int)= 0.00091887 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099597 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103255 Iteration 4 RMS(Cart)= 0.00002200 RMS(Int)= 0.00104163 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104372 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104420 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080901 0.000000 -4.047245 2 8 0 -0.222544 -0.000000 4.511583 3 1 0 0.545412 -0.000000 3.925779 4 1 0 -0.979974 0.000000 3.915722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.560000 0.000000 3 H 7.997585 0.965879 0.000000 4 H 8.013562 0.963717 1.525419 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0362270 0.4774159 0.4768877 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0592925101 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 off. Nuclear repulsion after empirical dispersion term = 31.0587111351 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003331 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69621033 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007355 0.000000000 0.000401772 2 8 0.001723243 0.000000000 -0.001603205 3 1 -0.001753514 -0.000000000 0.001259546 4 1 0.000037626 -0.000000000 -0.000058113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753514 RMS 0.000929488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025475 RMS 0.000813516 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 456 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02443 R3 0.10645 -0.03331 0.62932 R4 -0.02588 0.01407 0.04864 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12118 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57601 0.68152 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94001202D-06 EMin= 6.64261691D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828916 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.17606 -0.00062 0.00000 0.00000 -0.00000 16.17606 R2 15.11325 0.00021 0.00000 0.01606 0.01606 15.12931 R3 1.82525 -0.00203 0.00000 -0.00409 -0.00409 1.82116 R4 1.82116 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82337 -0.00013 0.00000 0.00004 0.00004 1.82341 A2 2.14405 0.00030 0.00000 -0.00939 -0.00938 2.13467 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.468374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082531 0.000000 -4.047603 2 8 0 -0.225007 -0.000000 4.511211 3 1 0 0.546525 -0.000000 3.933730 4 1 0 -0.976994 0.000000 3.908500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.560000 0.000000 3 H 8.006084 0.963715 0.000000 4 H 8.006225 0.963714 1.523728 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9633492 0.4774083 0.4768812 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0691916296 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 off. Nuclear repulsion after empirical dispersion term = 31.0686102569 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003134 -0.000000 -0.000616 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69621481 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006622 0.000000000 0.000401651 2 8 0.000007826 0.000000000 -0.000402407 3 1 -0.000001445 -0.000000000 0.000000638 4 1 0.000000241 -0.000000000 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402407 RMS 0.000164155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311250 RMS 0.000133659 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 456 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7127D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62936 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12119 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57610 0.68228 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66363355D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.17606 -0.00031 -0.00000 0.00000 0.00000 16.17606 R2 15.12931 -0.00009 0.00001 -0.00002 -0.00001 15.12929 R3 1.82116 -0.00006 -0.00000 -0.00000 -0.00000 1.82116 R4 1.82116 -0.00000 -0.00000 -0.00000 -0.00000 1.82116 A1 1.82341 -0.00000 0.00000 0.00000 0.00000 1.82341 A2 2.13467 -0.00013 -0.00000 0.00001 0.00001 2.13468 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.332719D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.56 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0061 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4738 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3078 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846768 RMS(Int)= 0.00407030 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00407025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407025 Iteration 1 RMS(Cart)= 0.00191023 RMS(Int)= 0.00091884 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099594 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103251 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104159 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104369 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104416 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080753 0.000000 -4.056252 2 8 0 -0.222598 -0.000000 4.514574 3 1 0 0.545375 -0.000000 3.928796 4 1 0 -0.980032 0.000000 3.918721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.572000 0.000000 3 H 8.009559 0.965877 0.000000 4 H 8.025516 0.963715 1.525440 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0240269 0.4760704 0.4755451 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0281696120 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 off. Nuclear repulsion after empirical dispersion term = 31.0275883066 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003329 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69620124 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007343 0.000000000 0.000400375 2 8 0.001723235 0.000000000 -0.001601650 3 1 -0.001753489 -0.000000000 0.001259415 4 1 0.000037597 -0.000000000 -0.000058140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753489 RMS 0.000929194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025214 RMS 0.000813335 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 457 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62936 R4 -0.02588 0.01407 0.04863 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12119 0.00183 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57602 0.68155 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93869255D-06 EMin= 6.64224519D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828900 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.19873 -0.00062 0.00000 0.00000 -0.00000 16.19873 R2 15.13587 0.00021 0.00000 0.01605 0.01606 15.15193 R3 1.82524 -0.00203 0.00000 -0.00409 -0.00409 1.82115 R4 1.82116 0.00001 0.00000 -0.00001 -0.00001 1.82115 A1 1.82341 -0.00013 0.00000 0.00004 0.00004 1.82345 A2 2.14416 0.00030 0.00000 -0.00939 -0.00938 2.13478 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.467720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082381 0.000000 -4.056610 2 8 0 -0.225062 -0.000000 4.514202 3 1 0 0.546488 -0.000000 3.936747 4 1 0 -0.977053 0.000000 3.911499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.572000 0.000000 3 H 8.018057 0.963713 0.000000 4 H 8.018180 0.963712 1.523750 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9511770 0.4760628 0.4755387 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0380689529 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 off. Nuclear repulsion after empirical dispersion term = 31.0374876498 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003133 0.000000 -0.000616 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69620571 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006612 0.000000000 0.000400256 2 8 0.000007815 0.000000000 -0.000401016 3 1 -0.000001452 -0.000000000 0.000000640 4 1 0.000000250 -0.000000000 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401016 RMS 0.000163586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310173 RMS 0.000133196 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 457 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7123D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04714 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62939 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12119 0.00184 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57611 0.68230 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66326133D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.19873 -0.00031 -0.00000 0.00000 0.00000 16.19873 R2 15.15193 -0.00009 0.00001 -0.00002 -0.00001 15.15192 R3 1.82115 -0.00006 -0.00000 -0.00000 -0.00000 1.82115 R4 1.82115 -0.00000 -0.00000 -0.00000 -0.00000 1.82115 A1 1.82345 -0.00000 0.00000 0.00000 0.00000 1.82345 A2 2.13478 -0.00013 -0.00000 0.00001 0.00001 2.13479 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.307835D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.572 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0181 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4762 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3141 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846803 RMS(Int)= 0.00407026 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00407021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407021 Iteration 1 RMS(Cart)= 0.00191028 RMS(Int)= 0.00091881 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099591 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103248 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104156 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104365 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104413 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080605 0.000000 -4.065260 2 8 0 -0.222651 0.000000 4.517565 3 1 0 0.545339 -0.000000 3.931812 4 1 0 -0.980090 0.000000 3.921720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.584000 0.000000 3 H 8.021531 0.965875 0.000000 4 H 8.037470 0.963713 1.525462 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0119093 0.4747305 0.4742082 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9971349078 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 off. Nuclear repulsion after empirical dispersion term = 30.9965536712 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003328 0.000000 -0.011365 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69619218 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007331 -0.000000000 0.000398997 2 8 0.001723227 -0.000000000 -0.001600120 3 1 -0.001753464 0.000000000 0.001259288 4 1 0.000037567 0.000000000 -0.000058165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753464 RMS 0.000928905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024957 RMS 0.000813157 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 458 out of 501 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 R4 A1 R1 0.04714 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62939 R4 -0.02588 0.01408 0.04863 0.59867 A1 -0.00982 -0.00033 0.08602 0.00479 0.15543 A2 -0.02349 0.02391 -0.12119 0.00184 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04821 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57603 0.68157 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93736794D-06 EMin= 6.64187417D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828873 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.22141 -0.00061 0.00000 0.00000 -0.00000 16.22141 R2 15.15850 0.00021 0.00000 0.01605 0.01606 15.17456 R3 1.82524 -0.00202 0.00000 -0.00409 -0.00409 1.82115 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82115 A1 1.82346 -0.00013 0.00000 0.00004 0.00004 1.82349 A2 2.14427 0.00030 0.00000 -0.00938 -0.00938 2.13489 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.467064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082230 0.000000 -4.065617 2 8 0 -0.225116 -0.000000 4.517193 3 1 0 0.546451 -0.000000 3.939764 4 1 0 -0.977111 0.000000 3.914499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.584000 0.000000 3 H 8.030029 0.963712 0.000000 4 H 8.030135 0.963710 1.523771 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9390828 0.4747230 0.4742018 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 31.0070344939 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 off. Nuclear repulsion after empirical dispersion term = 31.0064532596 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003131 -0.000000 -0.000616 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69619665 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006603 0.000000000 0.000398881 2 8 0.000007801 0.000000000 -0.000399643 3 1 -0.000001457 -0.000000000 0.000000642 4 1 0.000000258 -0.000000000 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399643 RMS 0.000163025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309111 RMS 0.000132739 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 458 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7119D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62942 R4 -0.02588 0.01408 0.04862 0.59867 A1 -0.00982 -0.00033 0.08601 0.00479 0.15543 A2 -0.02349 0.02391 -0.12120 0.00184 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57612 0.68232 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66287825D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.22141 -0.00031 -0.00000 0.00000 0.00000 16.22141 R2 15.17456 -0.00009 0.00001 -0.00002 -0.00001 15.17454 R3 1.82115 -0.00006 -0.00000 -0.00000 -0.00000 1.82115 R4 1.82115 -0.00000 -0.00000 -0.00000 -0.00000 1.82115 A1 1.82349 -0.00000 0.00000 0.00000 0.00000 1.82350 A2 2.13489 -0.00013 -0.00000 0.00001 0.00001 2.13490 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.285127D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.584 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.03 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4785 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3203 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846839 RMS(Int)= 0.00407022 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00407017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407017 Iteration 1 RMS(Cart)= 0.00191032 RMS(Int)= 0.00091879 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099588 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103245 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104153 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104362 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104409 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080457 0.000000 -4.074267 2 8 0 -0.222704 0.000000 4.520556 3 1 0 0.545302 -0.000000 3.934828 4 1 0 -0.980148 0.000000 3.924721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.596000 0.000000 3 H 8.033503 0.965873 0.000000 4 H 8.049425 0.963712 1.525483 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9998710 0.4733963 0.4728770 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9661880290 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 off. Nuclear repulsion after empirical dispersion term = 30.9656068605 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003326 0.000000 -0.011366 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69618315 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007318 -0.000000000 0.000397636 2 8 0.001723219 -0.000000000 -0.001598612 3 1 -0.001753437 0.000000000 0.001259163 4 1 0.000037537 0.000000000 -0.000058188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753437 RMS 0.000928621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024703 RMS 0.000812981 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 459 out of 501 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 R4 A1 R1 0.04713 R2 -0.00563 0.02442 R3 0.10645 -0.03331 0.62942 R4 -0.02588 0.01408 0.04862 0.59867 A1 -0.00982 -0.00033 0.08601 0.00479 0.15543 A2 -0.02349 0.02391 -0.12120 0.00184 -0.02405 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14034 0.57604 0.68159 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93604327D-06 EMin= 6.64149223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828838 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.24409 -0.00061 0.00000 0.00000 -0.00000 16.24409 R2 15.18112 0.00021 0.00000 0.01605 0.01606 15.19718 R3 1.82524 -0.00202 0.00000 -0.00409 -0.00409 1.82115 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82114 A1 1.82350 -0.00013 0.00000 0.00004 0.00004 1.82354 A2 2.14438 0.00030 0.00000 -0.00938 -0.00938 2.13500 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.466407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.082080 0.000000 -4.074625 2 8 0 -0.225170 0.000000 4.520184 3 1 0 0.546413 -0.000000 3.942779 4 1 0 -0.977170 0.000000 3.917499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.596000 0.000000 3 H 8.042000 0.963710 0.000000 4 H 8.042091 0.963708 1.523792 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9270628 0.4733888 0.4728705 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9760878847 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 off. Nuclear repulsion after empirical dispersion term = 30.9755067184 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003129 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69618762 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006593 -0.000000000 0.000397522 2 8 0.000007786 -0.000000000 -0.000398286 3 1 -0.000001457 0.000000000 0.000000643 4 1 0.000000265 0.000000000 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398286 RMS 0.000162471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308061 RMS 0.000132288 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 459 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7114D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03331 0.62945 R4 -0.02588 0.01408 0.04861 0.59867 A1 -0.00982 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12121 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57613 0.68233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66247070D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.24409 -0.00031 -0.00000 0.00000 0.00000 16.24409 R2 15.19718 -0.00009 0.00001 -0.00002 -0.00001 15.19717 R3 1.82115 -0.00006 -0.00000 -0.00000 -0.00000 1.82115 R4 1.82114 -0.00000 -0.00000 -0.00000 -0.00000 1.82114 A1 1.82354 -0.00000 0.00000 0.00000 0.00000 1.82354 A2 2.13500 -0.00013 -0.00000 0.00001 0.00001 2.13501 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.264585D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.596 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.042 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4809 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3266 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846874 RMS(Int)= 0.00407018 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00407013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407013 Iteration 1 RMS(Cart)= 0.00191037 RMS(Int)= 0.00091876 Iteration 2 RMS(Cart)= 0.00043123 RMS(Int)= 0.00099585 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103241 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104149 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104358 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104406 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080308 0.000000 -4.083274 2 8 0 -0.222757 -0.000000 4.523547 3 1 0 0.545264 0.000000 3.937843 4 1 0 -0.980206 0.000000 3.927721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.608000 0.000000 3 H 8.045475 0.965871 0.000000 4 H 8.061381 0.963710 1.525504 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9879083 0.4720678 0.4715513 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9353286100 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 off. Nuclear repulsion after empirical dispersion term = 30.9347475087 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003325 -0.000000 -0.011366 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69617415 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007306 0.000000000 0.000396289 2 8 0.001723211 0.000000000 -0.001597123 3 1 -0.001753409 -0.000000000 0.001259042 4 1 0.000037505 -0.000000000 -0.000058208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753409 RMS 0.000928340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024452 RMS 0.000812807 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 460 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03331 0.62945 R4 -0.02588 0.01408 0.04861 0.59867 A1 -0.00982 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12121 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57606 0.68160 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93472223D-06 EMin= 6.64108585D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828801 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.26676 -0.00061 0.00000 0.00000 -0.00000 16.26676 R2 15.20374 0.00022 0.00000 0.01605 0.01606 15.21980 R3 1.82523 -0.00202 0.00000 -0.00409 -0.00409 1.82114 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82114 A1 1.82354 -0.00013 0.00000 0.00004 0.00004 1.82358 A2 2.14449 0.00030 0.00000 -0.00938 -0.00938 2.13511 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015025 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.465753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081929 0.000000 -4.083632 2 8 0 -0.225224 -0.000000 4.523176 3 1 0 0.546375 -0.000000 3.945795 4 1 0 -0.977229 0.000000 3.920500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.608000 0.000000 3 H 8.053971 0.963708 0.000000 4 H 8.054047 0.963707 1.523814 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9151129 0.4720603 0.4715449 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9452287599 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 off. Nuclear repulsion after empirical dispersion term = 30.9446476609 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003128 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69617862 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006584 0.000000000 0.000396176 2 8 0.000007768 0.000000000 -0.000396941 3 1 -0.000001454 -0.000000000 0.000000643 4 1 0.000000270 -0.000000000 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396941 RMS 0.000161922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307022 RMS 0.000131842 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 460 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7109D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03331 0.62948 R4 -0.02588 0.01408 0.04861 0.59867 A1 -0.00983 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12121 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14035 0.57614 0.68235 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66202189D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.26676 -0.00031 -0.00000 0.00000 0.00000 16.26676 R2 15.21980 -0.00009 0.00001 -0.00002 -0.00001 15.21979 R3 1.82114 -0.00006 -0.00000 -0.00000 -0.00000 1.82114 R4 1.82114 -0.00000 -0.00000 -0.00000 -0.00000 1.82114 A1 1.82358 -0.00000 0.00000 0.00000 0.00000 1.82358 A2 2.13511 -0.00013 -0.00000 0.00001 0.00001 2.13512 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.246714D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.608 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.054 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4832 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3329 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846909 RMS(Int)= 0.00407014 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00407010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407010 Iteration 1 RMS(Cart)= 0.00191041 RMS(Int)= 0.00091873 Iteration 2 RMS(Cart)= 0.00043124 RMS(Int)= 0.00099582 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103238 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104146 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104355 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104403 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080160 0.000000 -4.092281 2 8 0 -0.222810 -0.000000 4.526538 3 1 0 0.545227 -0.000000 3.940858 4 1 0 -0.980264 0.000000 3.930723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.620000 0.000000 3 H 8.057446 0.965869 0.000000 4 H 8.073338 0.963708 1.525525 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9760172 0.4707448 0.4702312 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9045562879 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 off. Nuclear repulsion after empirical dispersion term = 30.9039752533 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003324 0.000000 -0.011366 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69616518 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007293 0.000000000 0.000394953 2 8 0.001723202 0.000000000 -0.001595651 3 1 -0.001753380 -0.000000000 0.001258924 4 1 0.000037472 -0.000000000 -0.000058226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753380 RMS 0.000928062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024202 RMS 0.000812634 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 461 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03331 0.62948 R4 -0.02588 0.01408 0.04861 0.59867 A1 -0.00983 -0.00033 0.08600 0.00479 0.15543 A2 -0.02349 0.02391 -0.12121 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57607 0.68162 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93340773D-06 EMin= 6.64063835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828766 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.28944 -0.00061 0.00000 0.00000 -0.00000 16.28944 R2 15.22637 0.00022 0.00000 0.01605 0.01605 15.24242 R3 1.82523 -0.00202 0.00000 -0.00409 -0.00409 1.82114 R4 1.82114 0.00001 0.00000 -0.00001 -0.00001 1.82114 A1 1.82358 -0.00013 0.00000 0.00004 0.00004 1.82362 A2 2.14460 0.00030 0.00000 -0.00938 -0.00937 2.13522 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015025 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.465101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081778 0.000000 -4.092639 2 8 0 -0.225277 -0.000000 4.526167 3 1 0 0.546336 -0.000000 3.948809 4 1 0 -0.977288 0.000000 3.923501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.620000 0.000000 3 H 8.065941 0.963706 0.000000 4 H 8.066005 0.963705 1.523834 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9032291 0.4707373 0.4702248 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.9144567582 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 off. Nuclear repulsion after empirical dispersion term = 30.9138757257 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003126 -0.000000 -0.000615 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69616965 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006575 0.000000000 0.000394841 2 8 0.000007747 0.000000000 -0.000395606 3 1 -0.000001446 -0.000000000 0.000000642 4 1 0.000000273 -0.000000000 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395606 RMS 0.000161377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305991 RMS 0.000131399 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 461 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7104D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62951 R4 -0.02589 0.01408 0.04860 0.59867 A1 -0.00983 -0.00033 0.08599 0.00479 0.15543 A2 -0.02349 0.02391 -0.12122 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57615 0.68237 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66151045D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.28944 -0.00031 -0.00000 0.00000 0.00000 16.28944 R2 15.24242 -0.00009 0.00001 -0.00002 -0.00001 15.24241 R3 1.82114 -0.00006 -0.00000 -0.00000 -0.00000 1.82114 R4 1.82114 -0.00000 -0.00000 -0.00000 -0.00000 1.82114 A1 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 A2 2.13522 -0.00013 -0.00000 0.00001 0.00001 2.13523 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.232201D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.62 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0659 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4855 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3393 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846944 RMS(Int)= 0.00407010 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00407006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407006 Iteration 1 RMS(Cart)= 0.00191045 RMS(Int)= 0.00091871 Iteration 2 RMS(Cart)= 0.00043124 RMS(Int)= 0.00099579 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103235 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104143 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104352 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104400 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080011 0.000000 -4.101288 2 8 0 -0.222863 -0.000000 4.529530 3 1 0 0.545189 -0.000000 3.943872 4 1 0 -0.980323 0.000000 3.933725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.632000 0.000000 3 H 8.069416 0.965867 0.000000 4 H 8.085295 0.963706 1.525546 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9641939 0.4694273 0.4689166 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8738707080 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 off. Nuclear repulsion after empirical dispersion term = 30.8732897393 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003322 0.000000 -0.011366 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69615624 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007280 0.000000000 0.000393625 2 8 0.001723191 0.000000000 -0.001594192 3 1 -0.001753347 -0.000000000 0.001258808 4 1 0.000037437 -0.000000000 -0.000058241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753347 RMS 0.000927786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023952 RMS 0.000812462 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 462 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62951 R4 -0.02589 0.01408 0.04860 0.59867 A1 -0.00983 -0.00033 0.08599 0.00479 0.15543 A2 -0.02349 0.02391 -0.12122 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57608 0.68164 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93209768D-06 EMin= 6.64012848D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828739 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.31212 -0.00061 0.00000 0.00000 -0.00000 16.31212 R2 15.24899 0.00022 0.00000 0.01605 0.01605 15.26504 R3 1.82522 -0.00202 0.00000 -0.00409 -0.00409 1.82114 R4 1.82114 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82362 -0.00013 0.00000 0.00004 0.00004 1.82366 A2 2.14471 0.00030 0.00000 -0.00938 -0.00937 2.13533 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015025 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.464452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081627 0.000000 -4.101646 2 8 0 -0.225330 -0.000000 4.529158 3 1 0 0.546298 -0.000000 3.951823 4 1 0 -0.977347 0.000000 3.926503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.632000 0.000000 3 H 8.077911 0.963704 0.000000 4 H 8.077963 0.963703 1.523855 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8914076 0.4694199 0.4689102 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8837715219 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 off. Nuclear repulsion after empirical dispersion term = 30.8831905553 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003124 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69616071 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006565 -0.000000000 0.000393513 2 8 0.000007722 -0.000000000 -0.000394278 3 1 -0.000001432 0.000000000 0.000000641 4 1 0.000000275 0.000000000 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394278 RMS 0.000160834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304966 RMS 0.000130958 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 462 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7100D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62954 R4 -0.02589 0.01408 0.04859 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02349 0.02391 -0.12123 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57617 0.68239 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66090979D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.31212 -0.00030 -0.00000 0.00000 0.00000 16.31212 R2 15.26504 -0.00009 0.00001 -0.00002 -0.00001 15.26503 R3 1.82114 -0.00006 -0.00000 -0.00000 -0.00000 1.82114 R4 1.82113 -0.00000 -0.00000 -0.00000 -0.00000 1.82113 A1 1.82366 -0.00000 0.00000 0.00000 0.00000 1.82366 A2 2.13533 -0.00013 -0.00000 0.00001 0.00001 2.13534 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.221820D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.632 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0779 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4878 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3457 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846978 RMS(Int)= 0.00407006 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00407002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407002 Iteration 1 RMS(Cart)= 0.00191050 RMS(Int)= 0.00091868 Iteration 2 RMS(Cart)= 0.00043124 RMS(Int)= 0.00099576 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103232 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104140 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104349 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104397 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079862 0.000000 -4.110295 2 8 0 -0.222915 -0.000000 4.532521 3 1 0 0.545151 -0.000000 3.946885 4 1 0 -0.980381 0.000000 3.936727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.644000 0.000000 3 H 8.081386 0.965865 0.000000 4 H 8.097253 0.963704 1.525566 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9524342 0.4681154 0.4676075 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8432715187 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 off. Nuclear repulsion after empirical dispersion term = 30.8426906151 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003321 -0.000000 -0.011366 Rot= 1.000000 -0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69614733 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007266 0.000000000 0.000392301 2 8 0.001723177 0.000000000 -0.001592741 3 1 -0.001753310 -0.000000000 0.001258694 4 1 0.000037399 -0.000000000 -0.000058254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753310 RMS 0.000927511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023701 RMS 0.000812290 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 463 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62954 R4 -0.02589 0.01408 0.04859 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02349 0.02391 -0.12123 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14035 0.57609 0.68166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93078793D-06 EMin= 6.63952983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828729 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.33479 -0.00061 0.00000 0.00000 -0.00000 16.33479 R2 15.27161 0.00022 0.00000 0.01605 0.01605 15.28766 R3 1.82522 -0.00202 0.00000 -0.00409 -0.00409 1.82113 R4 1.82114 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82366 -0.00013 0.00000 0.00004 0.00004 1.82370 A2 2.14482 0.00030 0.00000 -0.00938 -0.00937 2.13545 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.463803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081476 0.000000 -4.110653 2 8 0 -0.225383 -0.000000 4.532149 3 1 0 0.546259 -0.000000 3.954836 4 1 0 -0.977407 0.000000 3.929505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.644000 0.000000 3 H 8.089880 0.963702 0.000000 4 H 8.089921 0.963701 1.523876 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8796444 0.4681080 0.4676012 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8531726963 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 off. Nuclear repulsion after empirical dispersion term = 30.8525917948 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003123 -0.000000 -0.000615 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69615180 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006554 0.000000000 0.000392190 2 8 0.000007693 0.000000000 -0.000392951 3 1 -0.000001412 -0.000000000 0.000000638 4 1 0.000000274 -0.000000000 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392951 RMS 0.000160294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303944 RMS 0.000130519 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 463 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7097D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62959 R4 -0.02589 0.01408 0.04859 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02349 0.02391 -0.12124 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57618 0.68242 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.66019391D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.33479 -0.00030 -0.00000 0.00000 0.00000 16.33479 R2 15.28766 -0.00009 0.00001 -0.00002 -0.00001 15.28765 R3 1.82113 -0.00006 -0.00000 -0.00000 -0.00000 1.82113 R4 1.82113 -0.00000 -0.00000 -0.00000 -0.00000 1.82113 A1 1.82370 -0.00000 0.00000 0.00000 0.00000 1.82370 A2 2.13545 -0.00013 -0.00000 0.00001 0.00001 2.13545 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.215716D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.644 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0899 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4901 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3521 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847013 RMS(Int)= 0.00407003 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00406999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406999 Iteration 1 RMS(Cart)= 0.00191054 RMS(Int)= 0.00091866 Iteration 2 RMS(Cart)= 0.00043124 RMS(Int)= 0.00099574 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103229 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104137 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104346 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104394 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079714 0.000000 -4.119302 2 8 0 -0.222967 -0.000000 4.535512 3 1 0 0.545113 -0.000000 3.949898 4 1 0 -0.980440 0.000000 3.939730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.656000 0.000000 3 H 8.093356 0.965863 0.000000 4 H 8.109211 0.963702 1.525587 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9407326 0.4668090 0.4663039 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8127583694 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 off. Nuclear repulsion after empirical dispersion term = 30.8121775303 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003319 0.000000 -0.011366 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69613845 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007251 0.000000000 0.000390980 2 8 0.001723160 0.000000000 -0.001591295 3 1 -0.001753268 -0.000000000 0.001258581 4 1 0.000037359 -0.000000000 -0.000058265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753268 RMS 0.000927235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023445 RMS 0.000812116 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 464 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62959 R4 -0.02589 0.01408 0.04859 0.59867 A1 -0.00983 -0.00033 0.08598 0.00479 0.15543 A2 -0.02349 0.02391 -0.12124 0.00184 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04822 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57611 0.68169 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92946929D-06 EMin= 6.63881648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828741 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.35747 -0.00061 0.00000 0.00000 -0.00000 16.35747 R2 15.29423 0.00022 0.00000 0.01605 0.01605 15.31028 R3 1.82522 -0.00202 0.00000 -0.00409 -0.00409 1.82113 R4 1.82113 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82370 -0.00013 0.00000 0.00004 0.00004 1.82374 A2 2.14493 0.00030 0.00000 -0.00938 -0.00937 2.13556 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.463149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081325 0.000000 -4.119659 2 8 0 -0.225436 -0.000000 4.535141 3 1 0 0.546220 -0.000000 3.957850 4 1 0 -0.977466 0.000000 3.932507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.656000 0.000000 3 H 8.101850 0.963700 0.000000 4 H 8.101879 0.963699 1.523897 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8679336 0.4668016 0.4662976 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.8226599198 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 off. Nuclear repulsion after empirical dispersion term = 30.8220790828 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003121 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69614292 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006543 0.000000000 0.000390869 2 8 0.000007659 0.000000000 -0.000391624 3 1 -0.000001386 -0.000000000 0.000000632 4 1 0.000000271 -0.000000000 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391624 RMS 0.000159753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302923 RMS 0.000130080 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 464 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7096D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62964 R4 -0.02589 0.01408 0.04858 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12125 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14036 0.57620 0.68246 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65935766D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.35747 -0.00030 -0.00000 0.00000 0.00000 16.35747 R2 15.31028 -0.00009 0.00001 -0.00002 -0.00001 15.31027 R3 1.82113 -0.00006 -0.00000 -0.00000 -0.00000 1.82113 R4 1.82113 -0.00000 -0.00000 -0.00000 -0.00000 1.82113 A1 1.82374 -0.00000 0.00000 0.00000 0.00000 1.82374 A2 2.13556 -0.00013 -0.00000 0.00001 0.00001 2.13557 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.211661D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.656 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1018 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4924 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3584 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847047 RMS(Int)= 0.00406999 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00406995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406995 Iteration 1 RMS(Cart)= 0.00191059 RMS(Int)= 0.00091864 Iteration 2 RMS(Cart)= 0.00043125 RMS(Int)= 0.00099571 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103227 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104134 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104343 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104390 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079565 0.000000 -4.128309 2 8 0 -0.223019 0.000000 4.538504 3 1 0 0.545075 -0.000000 3.952912 4 1 0 -0.980498 0.000000 3.942732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.668000 0.000000 3 H 8.105326 0.965861 0.000000 4 H 8.121169 0.963700 1.525608 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9290792 0.4655080 0.4650057 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7823308835 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 off. Nuclear repulsion after empirical dispersion term = 30.7817501082 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003318 0.000000 -0.011366 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69612960 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007236 -0.000000000 0.000389657 2 8 0.001723141 -0.000000000 -0.001589851 3 1 -0.001753223 0.000000000 0.001258468 4 1 0.000037318 0.000000000 -0.000058274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753223 RMS 0.000926959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023188 RMS 0.000811942 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 465 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10644 -0.03330 0.62964 R4 -0.02589 0.01408 0.04858 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12125 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57612 0.68173 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92813786D-06 EMin= 6.63798319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828776 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.38015 -0.00061 0.00000 0.00000 -0.00000 16.38015 R2 15.31685 0.00022 0.00000 0.01605 0.01605 15.33290 R3 1.82521 -0.00202 0.00000 -0.00409 -0.00409 1.82113 R4 1.82113 0.00001 0.00000 -0.00001 -0.00001 1.82112 A1 1.82374 -0.00013 0.00000 0.00004 0.00004 1.82378 A2 2.14504 0.00030 0.00000 -0.00938 -0.00937 2.13567 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015027 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.462489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081174 0.000000 -4.128666 2 8 0 -0.225489 -0.000000 4.538132 3 1 0 0.546181 -0.000000 3.960864 4 1 0 -0.977525 0.000000 3.935509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.668000 0.000000 3 H 8.113820 0.963698 0.000000 4 H 8.113838 0.963697 1.523917 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8562641 0.4655007 0.4649995 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7922328028 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 off. Nuclear repulsion after empirical dispersion term = 30.7916520296 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003120 -0.000000 -0.000614 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69613407 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006531 -0.000000000 0.000389547 2 8 0.000007624 -0.000000000 -0.000390294 3 1 -0.000001361 0.000000000 0.000000623 4 1 0.000000268 0.000000000 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390294 RMS 0.000159212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301901 RMS 0.000129641 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 465 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7095D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03330 0.62970 R4 -0.02589 0.01408 0.04858 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12127 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57621 0.68251 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65844872D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.38015 -0.00030 -0.00000 0.00000 0.00000 16.38015 R2 15.33290 -0.00009 0.00001 -0.00002 -0.00001 15.33289 R3 1.82113 -0.00006 -0.00000 -0.00000 -0.00000 1.82112 R4 1.82112 -0.00000 -0.00000 -0.00000 -0.00000 1.82112 A1 1.82378 -0.00000 0.00000 0.00000 0.00000 1.82378 A2 2.13567 -0.00013 -0.00000 0.00001 0.00001 2.13568 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.203462D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.668 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1138 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4947 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3648 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847081 RMS(Int)= 0.00406996 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00406991 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406991 Iteration 1 RMS(Cart)= 0.00191063 RMS(Int)= 0.00091861 Iteration 2 RMS(Cart)= 0.00043125 RMS(Int)= 0.00099568 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103224 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104131 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104340 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104387 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079416 0.000000 -4.137316 2 8 0 -0.223071 -0.000000 4.541495 3 1 0 0.545037 -0.000000 3.955925 4 1 0 -0.980557 0.000000 3.945734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.680000 0.000000 3 H 8.117296 0.965859 0.000000 4 H 8.133127 0.963699 1.525628 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9174583 0.4642125 0.4637130 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7519886502 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 off. Nuclear repulsion after empirical dispersion term = 30.7514079380 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003316 -0.000000 -0.011366 Rot= 1.000000 -0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69612078 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007219 0.000000000 0.000388331 2 8 0.001723126 0.000000000 -0.001588411 3 1 -0.001753185 -0.000000000 0.001258359 4 1 0.000037279 -0.000000000 -0.000058279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753185 RMS 0.000926687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022939 RMS 0.000811770 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 466 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02442 R3 0.10645 -0.03330 0.62970 R4 -0.02589 0.01408 0.04858 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12127 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57614 0.68178 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92678294D-06 EMin= 6.63707702D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828815 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.40282 -0.00061 0.00000 0.00000 -0.00000 16.40282 R2 15.33947 0.00022 0.00000 0.01605 0.01605 15.35552 R3 1.82521 -0.00202 0.00000 -0.00409 -0.00409 1.82112 R4 1.82113 0.00001 0.00000 -0.00001 -0.00001 1.82112 A1 1.82378 -0.00013 0.00000 0.00004 0.00004 1.82382 A2 2.14515 0.00030 0.00000 -0.00938 -0.00937 2.13578 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015028 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.461816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.081023 0.000000 -4.137673 2 8 0 -0.225542 -0.000000 4.541123 3 1 0 0.546143 -0.000000 3.963877 4 1 0 -0.977584 0.000000 3.938510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.680000 0.000000 3 H 8.125790 0.963697 0.000000 4 H 8.125796 0.963696 1.523938 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8446159 0.4642052 0.4637067 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7618909041 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 off. Nuclear repulsion after empirical dispersion term = 30.7613101940 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003118 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69612525 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006519 -0.000000000 0.000388225 2 8 0.000007597 0.000000000 -0.000388965 3 1 -0.000001350 -0.000000000 0.000000616 4 1 0.000000272 -0.000000000 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388965 RMS 0.000158670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300876 RMS 0.000129201 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 466 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7096D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00562 0.02441 R3 0.10645 -0.03330 0.62976 R4 -0.02589 0.01408 0.04857 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12128 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57623 0.68256 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65755809D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.40282 -0.00030 -0.00000 0.00000 0.00000 16.40282 R2 15.35552 -0.00009 0.00001 -0.00002 -0.00001 15.35551 R3 1.82112 -0.00005 -0.00000 -0.00000 -0.00000 1.82112 R4 1.82112 -0.00000 -0.00000 -0.00000 -0.00000 1.82112 A1 1.82382 -0.00000 0.00000 0.00000 0.00000 1.82382 A2 2.13578 -0.00013 -0.00000 0.00001 0.00001 2.13579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.183981D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.68 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1258 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.497 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3711 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847115 RMS(Int)= 0.00406992 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00406988 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406988 Iteration 1 RMS(Cart)= 0.00191068 RMS(Int)= 0.00091859 Iteration 2 RMS(Cart)= 0.00043125 RMS(Int)= 0.00099566 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103221 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104128 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104337 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104385 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079267 0.000000 -4.146323 2 8 0 -0.223123 -0.000000 4.544486 3 1 0 0.544999 -0.000000 3.958938 4 1 0 -0.980615 0.000000 3.948737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.692000 0.000000 3 H 8.129266 0.965857 0.000000 4 H 8.145086 0.963697 1.525649 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9058565 0.4629224 0.4624256 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7217312511 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 off. Nuclear repulsion after empirical dispersion term = 30.7211506013 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003315 -0.000000 -0.011367 Rot= 1.000000 -0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69611199 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007201 0.000000000 0.000386999 2 8 0.001723123 0.000000000 -0.001586978 3 1 -0.001753165 -0.000000000 0.001258259 4 1 0.000037243 -0.000000000 -0.000058280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753165 RMS 0.000926420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022707 RMS 0.000811605 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 467 out of 501 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 R4 A1 R1 0.04713 R2 -0.00562 0.02441 R3 0.10645 -0.03330 0.62976 R4 -0.02589 0.01408 0.04857 0.59867 A1 -0.00983 -0.00032 0.08597 0.00479 0.15542 A2 -0.02349 0.02391 -0.12128 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14036 0.57615 0.68182 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92537238D-06 EMin= 6.63618821D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828819 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.42550 -0.00060 0.00000 0.00000 -0.00000 16.42550 R2 15.36209 0.00022 0.00000 0.01605 0.01605 15.37814 R3 1.82520 -0.00202 0.00000 -0.00409 -0.00409 1.82112 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82112 A1 1.82382 -0.00013 0.00000 0.00004 0.00004 1.82386 A2 2.14526 0.00030 0.00000 -0.00938 -0.00937 2.13589 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.015029 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-4.461117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080872 0.000000 -4.146680 2 8 0 -0.225595 -0.000000 4.544115 3 1 0 0.546104 -0.000000 3.966891 4 1 0 -0.977643 0.000000 3.941512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.692000 0.000000 3 H 8.137760 0.963695 0.000000 4 H 8.137755 0.963694 1.523958 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8329672 0.4629151 0.4624194 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7316337740 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 off. Nuclear repulsion after empirical dispersion term = 30.7310531263 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003117 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69611646 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006505 0.000000000 0.000386898 2 8 0.000007589 0.000000000 -0.000387639 3 1 -0.000001369 -0.000000000 0.000000616 4 1 0.000000285 -0.000000000 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387639 RMS 0.000158129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299850 RMS 0.000128760 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 467 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7094D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00562 0.02441 R3 0.10645 -0.03330 0.62982 R4 -0.02589 0.01408 0.04857 0.59868 A1 -0.00983 -0.00032 0.08596 0.00479 0.15542 A2 -0.02349 0.02391 -0.12129 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14037 0.57624 0.68259 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65677180D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.42550 -0.00030 -0.00000 0.00000 0.00000 16.42550 R2 15.37814 -0.00009 0.00001 -0.00002 -0.00001 15.37813 R3 1.82112 -0.00005 -0.00000 -0.00000 -0.00000 1.82112 R4 1.82112 -0.00000 -0.00000 -0.00000 -0.00000 1.82112 A1 1.82386 -0.00000 0.00000 0.00000 0.00000 1.82386 A2 2.13589 -0.00012 -0.00000 0.00001 0.00001 2.13590 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.149462D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.692 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1378 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4993 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3774 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847149 RMS(Int)= 0.00406989 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00406984 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406984 Iteration 1 RMS(Cart)= 0.00191072 RMS(Int)= 0.00091856 Iteration 2 RMS(Cart)= 0.00043125 RMS(Int)= 0.00099563 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103218 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104125 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104334 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104382 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079118 0.000000 -4.155330 2 8 0 -0.223175 -0.000000 4.547478 3 1 0 0.544961 -0.000000 3.961950 4 1 0 -0.980674 0.000000 3.951740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.704000 0.000000 3 H 8.141235 0.965855 0.000000 4 H 8.157045 0.963695 1.525669 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8942706 0.4616376 0.4611436 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6915583088 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 off. Nuclear repulsion after empirical dispersion term = 30.6909777209 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003314 0.000000 -0.011367 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69610323 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007182 0.000000000 0.000385660 2 8 0.001723136 0.000000000 -0.001585551 3 1 -0.001753167 -0.000000000 0.001258168 4 1 0.000037213 -0.000000000 -0.000058277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753167 RMS 0.000926162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022496 RMS 0.000811448 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 468 out of 501 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 R4 A1 R1 0.04712 R2 -0.00562 0.02441 R3 0.10645 -0.03330 0.62982 R4 -0.02589 0.01408 0.04857 0.59868 A1 -0.00983 -0.00032 0.08596 0.00479 0.15542 A2 -0.02349 0.02391 -0.12129 0.00185 -0.02404 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14037 0.57617 0.68186 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92388909D-06 EMin= 6.63540238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828753 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.44818 -0.00060 0.00000 0.00000 -0.00000 16.44818 R2 15.38470 0.00022 0.00000 0.01604 0.01605 15.40075 R3 1.82520 -0.00202 0.00000 -0.00409 -0.00409 1.82112 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82386 -0.00013 0.00000 0.00004 0.00004 1.82390 A2 2.14537 0.00030 0.00000 -0.00938 -0.00937 2.13600 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.015028 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.460381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080721 0.000000 -4.155687 2 8 0 -0.225648 -0.000000 4.547106 3 1 0 0.546065 -0.000000 3.969903 4 1 0 -0.977703 0.000000 3.944516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.704000 0.000000 3 H 8.149728 0.963693 0.000000 4 H 8.149715 0.963692 1.523979 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8213128 0.4616304 0.4611374 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.7014610526 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 off. Nuclear repulsion after empirical dispersion term = 30.7008804667 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003115 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69610770 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006491 0.000000000 0.000385565 2 8 0.000007603 0.000000000 -0.000386318 3 1 -0.000001421 -0.000000000 0.000000627 4 1 0.000000309 -0.000000000 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386318 RMS 0.000157587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298820 RMS 0.000128317 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 468 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7088D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10644 -0.03330 0.62984 R4 -0.02589 0.01409 0.04856 0.59868 A1 -0.00984 -0.00032 0.08595 0.00479 0.15542 A2 -0.02349 0.02391 -0.12130 0.00185 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57626 0.68261 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65615734D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.44818 -0.00030 -0.00000 0.00000 0.00000 16.44818 R2 15.40075 -0.00009 0.00001 -0.00002 -0.00001 15.40074 R3 1.82112 -0.00005 -0.00000 -0.00000 -0.00000 1.82111 R4 1.82111 -0.00000 -0.00000 -0.00000 -0.00000 1.82111 A1 1.82390 -0.00000 0.00000 0.00000 0.00000 1.82390 A2 2.13600 -0.00012 -0.00000 0.00001 0.00001 2.13601 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.099431D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.704 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1497 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5015 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3838 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847182 RMS(Int)= 0.00406985 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00406981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406981 Iteration 1 RMS(Cart)= 0.00191077 RMS(Int)= 0.00091854 Iteration 2 RMS(Cart)= 0.00043126 RMS(Int)= 0.00099561 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103215 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104123 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104331 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104379 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078969 0.000000 -4.164337 2 8 0 -0.223227 0.000000 4.550469 3 1 0 0.544922 -0.000000 3.964961 4 1 0 -0.980733 0.000000 3.954744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.716000 0.000000 3 H 8.153203 0.965853 0.000000 4 H 8.169006 0.963693 1.525690 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8827018 0.4603582 0.4598669 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6614694676 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 off. Nuclear repulsion after empirical dispersion term = 30.6608889408 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003313 0.000000 -0.011367 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69609450 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007163 -0.000000000 0.000384312 2 8 0.001723166 -0.000000000 -0.001584132 3 1 -0.001753190 0.000000000 0.001258091 4 1 0.000037187 0.000000000 -0.000058271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753190 RMS 0.000925913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022309 RMS 0.000811300 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 469 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10644 -0.03330 0.62984 R4 -0.02589 0.01409 0.04856 0.59868 A1 -0.00984 -0.00032 0.08595 0.00479 0.15542 A2 -0.02349 0.02391 -0.12130 0.00185 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14037 0.57618 0.68188 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92242545D-06 EMin= 6.63478673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828611 RMS(Int)= 0.00004183 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.47085 -0.00060 0.00000 0.00000 -0.00000 16.47085 R2 15.40732 0.00022 0.00000 0.01604 0.01605 15.42337 R3 1.82520 -0.00202 0.00000 -0.00409 -0.00409 1.82111 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82390 -0.00013 0.00000 0.00004 0.00004 1.82394 A2 2.14548 0.00030 0.00000 -0.00938 -0.00937 2.13611 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.015026 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy=-4.459656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080569 0.000000 -4.164694 2 8 0 -0.225699 0.000000 4.550098 3 1 0 0.546025 -0.000000 3.972913 4 1 0 -0.977763 0.000000 3.947521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.716000 0.000000 3 H 8.161695 0.963691 0.000000 4 H 8.161678 0.963690 1.524000 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8096755 0.4603510 0.4598607 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6713724973 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 off. Nuclear repulsion after empirical dispersion term = 30.6707919725 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003113 -0.000000 -0.000614 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69609897 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006476 -0.000000000 0.000384223 2 8 0.000007627 -0.000000000 -0.000384993 3 1 -0.000001487 0.000000000 0.000000642 4 1 0.000000335 0.000000000 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384993 RMS 0.000157043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297782 RMS 0.000127871 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 469 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7077D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10643 -0.03330 0.62984 R4 -0.02589 0.01409 0.04855 0.59868 A1 -0.00984 -0.00032 0.08593 0.00479 0.15542 A2 -0.02349 0.02391 -0.12131 0.00185 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57627 0.68259 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65579380D-03 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.47085 -0.00030 -0.00000 0.00000 0.00000 16.47085 R2 15.42337 -0.00009 0.00001 -0.00002 -0.00001 15.42336 R3 1.82111 -0.00005 -0.00000 -0.00000 -0.00000 1.82111 R4 1.82111 -0.00000 -0.00000 -0.00000 -0.00000 1.82111 A1 1.82394 -0.00000 0.00000 0.00000 0.00000 1.82394 A2 2.13611 -0.00012 -0.00000 0.00001 0.00001 2.13612 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.034245D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.716 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1617 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5038 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3903 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847216 RMS(Int)= 0.00406982 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00406978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406978 Iteration 1 RMS(Cart)= 0.00191082 RMS(Int)= 0.00091852 Iteration 2 RMS(Cart)= 0.00043126 RMS(Int)= 0.00099558 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103213 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104120 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104329 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104376 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078819 0.000000 -4.173344 2 8 0 -0.223277 -0.000000 4.553461 3 1 0 0.544882 -0.000000 3.967970 4 1 0 -0.980793 0.000000 3.957751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.728000 0.000000 3 H 8.165169 0.965851 0.000000 4 H 8.180969 0.963691 1.525710 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8711476 0.4590841 0.4585955 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6314643696 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 off. Nuclear repulsion after empirical dispersion term = 30.6308839033 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003312 -0.000000 -0.011367 Rot= 1.000000 -0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69608581 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007142 0.000000000 0.000382955 2 8 0.001723211 0.000000000 -0.001582714 3 1 -0.001753238 -0.000000000 0.001258029 4 1 0.000037169 -0.000000000 -0.000058270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753238 RMS 0.000925671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022144 RMS 0.000811161 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 470 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10643 -0.03330 0.62984 R4 -0.02589 0.01409 0.04855 0.59868 A1 -0.00984 -0.00032 0.08593 0.00479 0.15542 A2 -0.02349 0.02391 -0.12131 0.00185 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14037 0.57619 0.68186 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92128821D-06 EMin= 6.63441992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828445 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.49353 -0.00060 0.00000 0.00000 -0.00000 16.49353 R2 15.42993 0.00022 0.00000 0.01604 0.01604 15.44598 R3 1.82519 -0.00202 0.00000 -0.00409 -0.00408 1.82111 R4 1.82111 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82394 -0.00013 0.00000 0.00004 0.00004 1.82398 A2 2.14560 0.00030 0.00000 -0.00938 -0.00937 2.13623 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.015024 0.001800 NO RMS Displacement 0.008278 0.001200 NO Predicted change in Energy=-4.459095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080417 0.000000 -4.173701 2 8 0 -0.225750 -0.000000 4.553089 3 1 0 0.545984 -0.000000 3.975920 4 1 0 -0.977824 0.000000 3.950529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.728000 0.000000 3 H 8.173659 0.963689 0.000000 4 H 8.173643 0.963688 1.524020 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7981185 0.4590769 0.4585893 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6413679817 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 off. Nuclear repulsion after empirical dispersion term = 30.6407875173 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003111 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69609027 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006460 -0.000000000 0.000382868 2 8 0.000007645 -0.000000000 -0.000383659 3 1 -0.000001530 0.000000000 0.000000655 4 1 0.000000345 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383659 RMS 0.000156494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296730 RMS 0.000127419 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 470 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7064D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10642 -0.03330 0.62981 R4 -0.02590 0.01409 0.04853 0.59868 A1 -0.00984 -0.00031 0.08591 0.00479 0.15542 A2 -0.02348 0.02391 -0.12130 0.00186 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14038 0.57627 0.68255 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65582862D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.49353 -0.00030 -0.00000 0.00000 0.00000 16.49353 R2 15.44598 -0.00009 0.00001 -0.00002 -0.00001 15.44596 R3 1.82111 -0.00005 -0.00000 -0.00000 -0.00000 1.82111 R4 1.82111 -0.00000 -0.00000 -0.00000 -0.00000 1.82111 A1 1.82398 -0.00000 0.00000 0.00000 0.00000 1.82398 A2 2.13623 -0.00012 -0.00000 0.00001 0.00001 2.13624 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.953011D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.728 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1737 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5061 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.397 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847249 RMS(Int)= 0.00406980 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00406975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406975 Iteration 1 RMS(Cart)= 0.00191087 RMS(Int)= 0.00091850 Iteration 2 RMS(Cart)= 0.00043127 RMS(Int)= 0.00099556 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103211 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104118 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104327 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104374 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078669 0.000000 -4.182351 2 8 0 -0.223326 0.000000 4.556452 3 1 0 0.544842 -0.000000 3.970976 4 1 0 -0.980854 0.000000 3.960761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.740000 0.000000 3 H 8.177132 0.965849 0.000000 4 H 8.192936 0.963689 1.525730 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8595922 0.4578153 0.4573293 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6015426252 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 off. Nuclear repulsion after empirical dispersion term = 30.6009622187 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003311 0.000000 -0.011367 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69607714 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007120 -0.000000000 0.000381589 2 8 0.001723265 -0.000000000 -0.001581295 3 1 -0.001753313 0.000000000 0.001257984 4 1 0.000037169 0.000000000 -0.000058278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753313 RMS 0.000925437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022004 RMS 0.000811032 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 471 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10642 -0.03330 0.62981 R4 -0.02590 0.01409 0.04853 0.59868 A1 -0.00984 -0.00031 0.08591 0.00479 0.15542 A2 -0.02348 0.02391 -0.12130 0.00186 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14038 0.57620 0.68182 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92052910D-06 EMin= 6.63444870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828248 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.51621 -0.00060 0.00000 0.00000 -0.00000 16.51621 R2 15.45254 0.00022 0.00000 0.01603 0.01604 15.46858 R3 1.82519 -0.00202 0.00000 -0.00409 -0.00408 1.82111 R4 1.82111 0.00001 0.00000 -0.00001 -0.00001 1.82110 A1 1.82398 -0.00013 0.00000 0.00004 0.00004 1.82401 A2 2.14572 0.00030 0.00000 -0.00937 -0.00937 2.13635 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015021 0.001800 NO RMS Displacement 0.008276 0.001200 NO Predicted change in Energy=-4.458722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080264 0.000000 -4.182707 2 8 0 -0.225799 -0.000000 4.556081 3 1 0 0.545942 -0.000000 3.978925 4 1 0 -0.977887 0.000000 3.953540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.740000 0.000000 3 H 8.185620 0.963688 0.000000 4 H 8.185612 0.963686 1.524040 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7865914 0.4578081 0.4573232 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.6114470398 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 off. Nuclear repulsion after empirical dispersion term = 30.6108666353 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003108 -0.000000 -0.000613 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69608160 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006443 0.000000000 0.000381499 2 8 0.000007655 0.000000000 -0.000382312 3 1 -0.000001567 -0.000000000 0.000000665 4 1 0.000000355 -0.000000000 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382312 RMS 0.000155940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295666 RMS 0.000126962 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 471 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7049D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02441 R3 0.10641 -0.03330 0.62975 R4 -0.02590 0.01409 0.04851 0.59868 A1 -0.00985 -0.00031 0.08589 0.00479 0.15541 A2 -0.02348 0.02391 -0.12129 0.00186 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57627 0.68249 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65628624D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.51621 -0.00030 -0.00000 0.00000 0.00000 16.51621 R2 15.46858 -0.00009 0.00001 -0.00002 -0.00002 15.46856 R3 1.82111 -0.00005 -0.00000 -0.00000 -0.00000 1.82110 R4 1.82110 -0.00000 -0.00000 -0.00000 -0.00000 1.82110 A1 1.82401 -0.00000 0.00000 0.00000 0.00000 1.82402 A2 2.13635 -0.00012 -0.00000 0.00001 0.00001 2.13636 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.864911D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.74 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1856 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5083 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.404 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847281 RMS(Int)= 0.00406978 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00406973 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406973 Iteration 1 RMS(Cart)= 0.00191092 RMS(Int)= 0.00091849 Iteration 2 RMS(Cart)= 0.00043128 RMS(Int)= 0.00099555 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103209 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104116 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104325 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104372 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078518 0.000000 -4.191357 2 8 0 -0.223374 -0.000000 4.559444 3 1 0 0.544801 -0.000000 3.973978 4 1 0 -0.980916 0.000000 3.963773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.752000 0.000000 3 H 8.189092 0.965847 0.000000 4 H 8.204906 0.963688 1.525751 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8480674 0.4565517 0.4560684 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5717039807 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 off. Nuclear repulsion after empirical dispersion term = 30.5711236334 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003310 0.000000 -0.011367 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69606850 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007098 0.000000000 0.000380211 2 8 0.001723328 0.000000000 -0.001579876 3 1 -0.001753403 -0.000000000 0.001257959 4 1 0.000037173 -0.000000000 -0.000058294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753403 RMS 0.000925209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021879 RMS 0.000810911 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 472 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02441 R3 0.10641 -0.03330 0.62975 R4 -0.02590 0.01409 0.04851 0.59868 A1 -0.00985 -0.00031 0.08589 0.00479 0.15541 A2 -0.02348 0.02391 -0.12129 0.00186 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14038 0.57620 0.68176 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.92004587D-06 EMin= 6.63489883D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828001 RMS(Int)= 0.00004177 Iteration 2 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.53888 -0.00060 0.00000 0.00000 -0.00000 16.53888 R2 15.47514 0.00022 0.00000 0.01603 0.01603 15.49117 R3 1.82519 -0.00202 0.00000 -0.00409 -0.00408 1.82110 R4 1.82111 0.00001 0.00000 -0.00001 -0.00001 1.82110 A1 1.82402 -0.00013 0.00000 0.00004 0.00004 1.82405 A2 2.14584 0.00030 0.00000 -0.00937 -0.00936 2.13648 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015017 0.001800 NO RMS Displacement 0.008274 0.001200 NO Predicted change in Energy=-4.458488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.080110 0.000000 -4.191714 2 8 0 -0.225846 0.000000 4.559072 3 1 0 0.545899 -0.000000 3.981925 4 1 0 -0.977950 0.000000 3.956554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.752000 0.000000 3 H 8.197577 0.963686 0.000000 4 H 8.197585 0.963685 1.524061 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7750694 0.4565445 0.4560623 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5816092751 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 off. Nuclear repulsion after empirical dispersion term = 30.5810289297 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003106 0.000000 -0.000613 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69607297 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006425 -0.000000000 0.000380117 2 8 0.000007661 -0.000000000 -0.000380942 3 1 -0.000001610 0.000000000 0.000000674 4 1 0.000000374 0.000000000 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380942 RMS 0.000155378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294596 RMS 0.000126503 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 472 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7031D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10639 -0.03331 0.62967 R4 -0.02590 0.01410 0.04849 0.59868 A1 -0.00985 -0.00031 0.08587 0.00478 0.15541 A2 -0.02348 0.02391 -0.12128 0.00187 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14039 0.57627 0.68240 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65695376D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.53888 -0.00029 -0.00000 0.00000 0.00000 16.53888 R2 15.49117 -0.00009 0.00001 -0.00002 -0.00002 15.49116 R3 1.82110 -0.00005 -0.00000 -0.00000 -0.00000 1.82110 R4 1.82110 -0.00000 -0.00000 -0.00000 -0.00000 1.82110 A1 1.82405 -0.00000 0.00000 0.00000 0.00000 1.82406 A2 2.13648 -0.00012 -0.00000 0.00002 0.00001 2.13649 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.799349D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.752 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1976 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5106 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4112 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847313 RMS(Int)= 0.00406976 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00406972 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406972 Iteration 1 RMS(Cart)= 0.00191098 RMS(Int)= 0.00091848 Iteration 2 RMS(Cart)= 0.00043128 RMS(Int)= 0.00099553 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103207 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104115 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104323 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104371 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078366 0.000000 -4.200364 2 8 0 -0.223420 0.000000 4.562435 3 1 0 0.544758 -0.000000 3.976978 4 1 0 -0.980979 -0.000000 3.966789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.764000 0.000000 3 H 8.201049 0.965846 0.000000 4 H 8.216879 0.963686 1.525771 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8366484 0.4552933 0.4548127 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5419483214 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 off. Nuclear repulsion after empirical dispersion term = 30.5413680327 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003309 0.000000 -0.011367 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69605990 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007074 -0.000000000 0.000378820 2 8 0.001723388 -0.000000000 -0.001578455 3 1 -0.001753472 0.000000000 0.001257948 4 1 0.000037159 0.000000000 -0.000058313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753472 RMS 0.000924978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021740 RMS 0.000810784 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 473 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10639 -0.03331 0.62967 R4 -0.02590 0.01410 0.04849 0.59868 A1 -0.00985 -0.00031 0.08587 0.00478 0.15541 A2 -0.02348 0.02391 -0.12128 0.00187 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14038 0.57620 0.68167 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91968880D-06 EMin= 6.63556003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827727 RMS(Int)= 0.00004174 Iteration 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.56156 -0.00060 0.00000 0.00000 -0.00000 16.56156 R2 15.49774 0.00022 0.00000 0.01602 0.01603 15.51376 R3 1.82518 -0.00202 0.00000 -0.00409 -0.00408 1.82110 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82110 A1 1.82406 -0.00013 0.00000 0.00004 0.00004 1.82409 A2 2.14597 0.00030 0.00000 -0.00937 -0.00936 2.13661 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015013 0.001800 NO RMS Displacement 0.008271 0.001200 NO Predicted change in Energy=-4.458318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079955 0.000000 -4.200721 2 8 0 -0.225892 0.000000 4.562064 3 1 0 0.545855 -0.000000 3.984922 4 1 0 -0.978015 0.000000 3.959572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.764000 0.000000 3 H 8.209530 0.963684 0.000000 4 H 8.209561 0.963683 1.524081 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7636137 0.4552862 0.4548066 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5518545281 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 off. Nuclear repulsion after empirical dispersion term = 30.5512742413 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003103 -0.000000 -0.000613 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69606436 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006406 -0.000000000 0.000378723 2 8 0.000007647 -0.000000000 -0.000379548 3 1 -0.000001626 0.000000000 0.000000675 4 1 0.000000386 0.000000000 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379548 RMS 0.000154809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293517 RMS 0.000126039 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 473 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7011D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10637 -0.03331 0.62958 R4 -0.02591 0.01410 0.04847 0.59868 A1 -0.00986 -0.00030 0.08584 0.00478 0.15541 A2 -0.02347 0.02391 -0.12126 0.00187 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14040 0.57627 0.68231 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65764061D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.56156 -0.00029 -0.00000 0.00000 0.00000 16.56156 R2 15.51376 -0.00008 0.00001 -0.00002 -0.00002 15.51375 R3 1.82110 -0.00005 -0.00000 -0.00000 -0.00000 1.82110 R4 1.82110 -0.00000 -0.00000 -0.00000 -0.00000 1.82110 A1 1.82409 -0.00000 0.00000 0.00000 0.00000 1.82409 A2 2.13661 -0.00012 -0.00000 0.00002 0.00001 2.13662 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.763173D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.764 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2095 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5128 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4186 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847344 RMS(Int)= 0.00406974 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00406970 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406970 Iteration 1 RMS(Cart)= 0.00191104 RMS(Int)= 0.00091847 Iteration 2 RMS(Cart)= 0.00043130 RMS(Int)= 0.00099552 Iteration 3 RMS(Cart)= 0.00009737 RMS(Int)= 0.00103206 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104114 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104322 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104370 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078214 0.000000 -4.209371 2 8 0 -0.223465 0.000000 4.565427 3 1 0 0.544714 -0.000000 3.979974 4 1 0 -0.981043 -0.000000 3.969808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.776000 0.000000 3 H 8.213003 0.965844 0.000000 4 H 8.228856 0.963684 1.525791 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8253367 0.4540402 0.4535622 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5122753347 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 off. Nuclear repulsion after empirical dispersion term = 30.5116951040 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003308 0.000000 -0.011368 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69605132 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007050 -0.000000000 0.000377412 2 8 0.001723434 -0.000000000 -0.001577029 3 1 -0.001753511 0.000000000 0.001257947 4 1 0.000037127 0.000000000 -0.000058330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753511 RMS 0.000924741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021579 RMS 0.000810648 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 474 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10637 -0.03331 0.62958 R4 -0.02591 0.01410 0.04847 0.59868 A1 -0.00986 -0.00030 0.08584 0.00478 0.15541 A2 -0.02347 0.02391 -0.12126 0.00187 -0.02401 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14039 0.57620 0.68157 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91939981D-06 EMin= 6.63624204D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827469 RMS(Int)= 0.00004172 Iteration 2 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.58424 -0.00060 0.00000 0.00000 -0.00000 16.58424 R2 15.52033 0.00022 0.00000 0.01602 0.01602 15.53635 R3 1.82518 -0.00202 0.00000 -0.00409 -0.00408 1.82110 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82109 A1 1.82409 -0.00013 0.00000 0.00004 0.00004 1.82413 A2 2.14610 0.00030 0.00000 -0.00936 -0.00935 2.13674 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015009 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.458181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079800 0.000000 -4.209727 2 8 0 -0.225937 -0.000000 4.565056 3 1 0 0.545810 0.000000 3.987916 4 1 0 -0.978080 0.000000 3.962593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.776000 0.000000 3 H 8.221481 0.963682 0.000000 4 H 8.221540 0.963681 1.524101 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7522418 0.4540331 0.4535561 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.5221825030 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 off. Nuclear repulsion after empirical dispersion term = 30.5216022742 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003101 -0.000000 -0.000613 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69605579 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006386 0.000000000 0.000377313 2 8 0.000007612 0.000000000 -0.000378131 3 1 -0.000001610 -0.000000000 0.000000670 4 1 0.000000384 -0.000000000 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378131 RMS 0.000154232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292426 RMS 0.000125571 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 474 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6993D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10635 -0.03331 0.62949 R4 -0.02591 0.01410 0.04844 0.59868 A1 -0.00986 -0.00030 0.08581 0.00478 0.15540 A2 -0.02347 0.02391 -0.12125 0.00188 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14040 0.57627 0.68222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65822487D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.58424 -0.00029 -0.00000 0.00000 0.00000 16.58424 R2 15.53635 -0.00008 0.00001 -0.00002 -0.00002 15.53633 R3 1.82110 -0.00005 -0.00000 -0.00000 -0.00000 1.82109 R4 1.82109 -0.00000 -0.00000 -0.00000 -0.00000 1.82109 A1 1.82413 -0.00000 0.00000 0.00000 0.00000 1.82413 A2 2.13674 -0.00012 -0.00000 0.00001 0.00001 2.13675 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.750402D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.776 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2215 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5151 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4263 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847375 RMS(Int)= 0.00406973 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00406969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406969 Iteration 1 RMS(Cart)= 0.00191110 RMS(Int)= 0.00091846 Iteration 2 RMS(Cart)= 0.00043131 RMS(Int)= 0.00099552 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103206 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104113 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104322 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104369 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078061 0.000000 -4.218378 2 8 0 -0.223509 -0.000000 4.568419 3 1 0 0.544670 0.000000 3.982968 4 1 0 -0.981108 0.000000 3.972829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.788000 0.000000 3 H 8.224954 0.965842 0.000000 4 H 8.240835 0.963682 1.525811 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8141079 0.4527922 0.4523168 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4826846328 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 off. Nuclear repulsion after empirical dispersion term = 30.4821044595 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003307 0.000000 -0.011368 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69604278 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000007025 0.000000000 0.000375987 2 8 0.001723466 0.000000000 -0.001575595 3 1 -0.001753527 -0.000000000 0.001257952 4 1 0.000037086 -0.000000000 -0.000058344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753527 RMS 0.000924497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021400 RMS 0.000810504 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 475 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10635 -0.03331 0.62949 R4 -0.02591 0.01410 0.04844 0.59868 A1 -0.00986 -0.00030 0.08581 0.00478 0.15540 A2 -0.02347 0.02391 -0.12125 0.00188 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14039 0.57620 0.68148 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91917531D-06 EMin= 6.63682274D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827255 RMS(Int)= 0.00004170 Iteration 2 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.60691 -0.00060 0.00000 0.00000 -0.00000 16.60691 R2 15.54291 0.00022 0.00000 0.01601 0.01602 15.55893 R3 1.82518 -0.00202 0.00000 -0.00409 -0.00408 1.82109 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82109 A1 1.82413 -0.00013 0.00000 0.00004 0.00004 1.82417 A2 2.14623 0.00030 0.00000 -0.00936 -0.00935 2.13688 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015006 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.458076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079645 0.000000 -4.218734 2 8 0 -0.225981 0.000000 4.568047 3 1 0 0.545765 -0.000000 3.990909 4 1 0 -0.978146 -0.000000 3.965616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.788000 0.000000 3 H 8.233430 0.963680 0.000000 4 H 8.233522 0.963679 1.524121 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7409360 0.4527851 0.4523108 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4925928087 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 off. Nuclear repulsion after empirical dispersion term = 30.4920126372 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003098 0.000000 -0.000612 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69604725 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006365 -0.000000000 0.000375885 2 8 0.000007560 -0.000000000 -0.000376691 3 1 -0.000001568 0.000000000 0.000000660 4 1 0.000000373 0.000000000 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376691 RMS 0.000153646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291321 RMS 0.000125096 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 475 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6977D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10633 -0.03331 0.62942 R4 -0.02591 0.01411 0.04842 0.59868 A1 -0.00986 -0.00030 0.08579 0.00478 0.15540 A2 -0.02347 0.02391 -0.12124 0.00188 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14040 0.57628 0.68214 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65862323D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.60691 -0.00029 -0.00000 0.00000 0.00000 16.60691 R2 15.55893 -0.00008 0.00001 -0.00002 -0.00001 15.55891 R3 1.82109 -0.00005 -0.00000 -0.00000 -0.00000 1.82109 R4 1.82109 -0.00000 -0.00000 -0.00000 -0.00000 1.82109 A1 1.82417 -0.00000 0.00000 0.00000 0.00000 1.82417 A2 2.13688 -0.00012 -0.00000 0.00001 0.00001 2.13689 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.754311D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.788 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2334 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5173 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4341 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847406 RMS(Int)= 0.00406973 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00406968 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406968 Iteration 1 RMS(Cart)= 0.00191116 RMS(Int)= 0.00091846 Iteration 2 RMS(Cart)= 0.00043132 RMS(Int)= 0.00099551 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103205 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104112 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104321 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104368 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077907 0.000000 -4.227384 2 8 0 -0.223552 0.000000 4.571410 3 1 0 0.544625 -0.000000 3.985960 4 1 0 -0.981173 -0.000000 3.975852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.800000 0.000000 3 H 8.236903 0.965840 0.000000 4 H 8.252817 0.963680 1.525831 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8029420 0.4515493 0.4510765 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4531758403 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 off. Nuclear repulsion after empirical dispersion term = 30.4525957237 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003305 -0.000000 -0.011368 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69603427 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006998 -0.000000000 0.000374543 2 8 0.001723489 -0.000000000 -0.001574150 3 1 -0.001753528 0.000000000 0.001257964 4 1 0.000037037 0.000000000 -0.000058357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753528 RMS 0.000924248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021207 RMS 0.000810355 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 476 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10633 -0.03331 0.62942 R4 -0.02591 0.01411 0.04842 0.59868 A1 -0.00986 -0.00030 0.08579 0.00478 0.15540 A2 -0.02347 0.02391 -0.12124 0.00188 -0.02400 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14040 0.57620 0.68141 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91901178D-06 EMin= 6.63721889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827105 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.62959 -0.00060 0.00000 0.00000 -0.00000 16.62959 R2 15.56549 0.00022 0.00000 0.01601 0.01601 15.58151 R3 1.82517 -0.00202 0.00000 -0.00409 -0.00408 1.82109 R4 1.82109 0.00001 0.00000 -0.00001 -0.00001 1.82109 A1 1.82417 -0.00013 0.00000 0.00004 0.00004 1.82421 A2 2.14637 0.00031 0.00000 -0.00936 -0.00935 2.13702 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015004 0.001800 NO RMS Displacement 0.008265 0.001200 NO Predicted change in Energy=-4.458001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079489 0.000000 -4.227741 2 8 0 -0.226024 -0.000000 4.571039 3 1 0 0.545718 0.000000 3.993900 4 1 0 -0.978213 0.000000 3.968640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.800000 0.000000 3 H 8.245377 0.963679 0.000000 4 H 8.245505 0.963677 1.524141 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7296778 0.4515423 0.4510705 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4630850523 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 off. Nuclear repulsion after empirical dispersion term = 30.4625049375 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003096 -0.000000 -0.000612 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69603874 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006343 0.000000000 0.000374439 2 8 0.000007497 0.000000000 -0.000375230 3 1 -0.000001510 -0.000000000 0.000000646 4 1 0.000000356 -0.000000000 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375230 RMS 0.000153053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290201 RMS 0.000124615 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 476 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6965D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10632 -0.03331 0.62938 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00987 -0.00030 0.08577 0.00478 0.15540 A2 -0.02347 0.02391 -0.12123 0.00188 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14041 0.57628 0.68209 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65878387D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.62959 -0.00029 -0.00000 0.00000 0.00000 16.62959 R2 15.58151 -0.00008 0.00001 -0.00002 -0.00001 15.58149 R3 1.82109 -0.00005 -0.00000 -0.00000 -0.00000 1.82109 R4 1.82109 -0.00000 -0.00000 -0.00000 -0.00000 1.82109 A1 1.82421 -0.00000 0.00000 0.00000 0.00000 1.82421 A2 2.13702 -0.00012 -0.00000 0.00001 0.00001 2.13703 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.768336D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.8 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2454 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5195 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.442 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847437 RMS(Int)= 0.00406972 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00406968 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406968 Iteration 1 RMS(Cart)= 0.00191122 RMS(Int)= 0.00091845 Iteration 2 RMS(Cart)= 0.00043133 RMS(Int)= 0.00099551 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103205 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104112 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104321 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104368 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077754 0.000000 -4.236391 2 8 0 -0.223594 -0.000000 4.574402 3 1 0 0.544579 -0.000000 3.988951 4 1 0 -0.981239 0.000000 3.978876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.812000 0.000000 3 H 8.248851 0.965838 0.000000 4 H 8.264799 0.963678 1.525851 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7918212 0.4503116 0.4498413 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4237485936 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 off. Nuclear repulsion after empirical dispersion term = 30.4231685332 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003304 0.000000 -0.011368 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69602580 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006971 0.000000000 0.000373079 2 8 0.001723506 0.000000000 -0.001572691 3 1 -0.001753519 -0.000000000 0.001257981 4 1 0.000036984 -0.000000000 -0.000058369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753519 RMS 0.000923994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021006 RMS 0.000810201 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 477 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10632 -0.03331 0.62938 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00987 -0.00030 0.08577 0.00478 0.15540 A2 -0.02347 0.02391 -0.12123 0.00188 -0.02400 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14040 0.57621 0.68136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91889633D-06 EMin= 6.63737864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827027 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.65227 -0.00059 0.00000 0.00000 -0.00000 16.65227 R2 15.58807 0.00022 0.00000 0.01601 0.01601 15.60408 R3 1.82517 -0.00202 0.00000 -0.00409 -0.00408 1.82109 R4 1.82109 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82421 -0.00013 0.00000 0.00004 0.00004 1.82425 A2 2.14650 0.00031 0.00000 -0.00936 -0.00935 2.13715 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015003 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.457950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079333 0.000000 -4.236747 2 8 0 -0.226067 0.000000 4.574031 3 1 0 0.545672 -0.000000 3.996890 4 1 0 -0.978280 -0.000000 3.971664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.812000 0.000000 3 H 8.257324 0.963677 0.000000 4 H 8.257489 0.963675 1.524161 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7184528 0.4503046 0.4498354 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4336588519 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 off. Nuclear repulsion after empirical dispersion term = 30.4330787933 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003094 0.000000 -0.000612 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69603026 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006319 -0.000000000 0.000372974 2 8 0.000007427 -0.000000000 -0.000373747 3 1 -0.000001443 0.000000000 0.000000630 4 1 0.000000336 0.000000000 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373747 RMS 0.000152451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289066 RMS 0.000124127 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 477 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6958D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10632 -0.03332 0.62936 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00987 -0.00029 0.08575 0.00478 0.15540 A2 -0.02347 0.02392 -0.12124 0.00189 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14041 0.57629 0.68207 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65868207D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.65227 -0.00029 -0.00000 0.00000 0.00000 16.65227 R2 15.60408 -0.00008 0.00001 -0.00002 -0.00001 15.60407 R3 1.82109 -0.00005 -0.00000 -0.00000 -0.00000 1.82108 R4 1.82108 -0.00000 -0.00000 -0.00000 -0.00000 1.82108 A1 1.82425 -0.00000 0.00000 0.00000 0.00000 1.82425 A2 2.13715 -0.00012 -0.00000 0.00001 0.00001 2.13716 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.786899D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.812 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2573 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5217 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4499 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847467 RMS(Int)= 0.00406972 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00406967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406967 Iteration 1 RMS(Cart)= 0.00191129 RMS(Int)= 0.00091845 Iteration 2 RMS(Cart)= 0.00043135 RMS(Int)= 0.00099550 Iteration 3 RMS(Cart)= 0.00009738 RMS(Int)= 0.00103204 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104111 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104320 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104367 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077600 0.000000 -4.245398 2 8 0 -0.223636 0.000000 4.577394 3 1 0 0.544534 -0.000000 3.991941 4 1 0 -0.981305 0.000000 3.981901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.824000 0.000000 3 H 8.260799 0.965836 0.000000 4 H 8.276783 0.963677 1.525871 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7807314 0.4490789 0.4486112 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3944025517 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 off. Nuclear repulsion after empirical dispersion term = 30.3938225469 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003302 -0.000000 -0.011368 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69601736 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006942 -0.000000000 0.000371595 2 8 0.001723518 -0.000000000 -0.001571213 3 1 -0.001753504 0.000000000 0.001257999 4 1 0.000036927 0.000000000 -0.000058381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753504 RMS 0.000923736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020797 RMS 0.000810045 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 478 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10632 -0.03332 0.62936 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00987 -0.00029 0.08575 0.00478 0.15540 A2 -0.02347 0.02392 -0.12124 0.00189 -0.02399 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04823 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14040 0.57621 0.68133 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91880071D-06 EMin= 6.63727719D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827022 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.67494 -0.00059 0.00000 0.00000 -0.00000 16.67494 R2 15.61065 0.00022 0.00000 0.01601 0.01601 15.62666 R3 1.82517 -0.00202 0.00000 -0.00409 -0.00408 1.82108 R4 1.82108 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82425 -0.00013 0.00000 0.00004 0.00004 1.82429 A2 2.14664 0.00031 0.00000 -0.00936 -0.00935 2.13729 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015003 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.457908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079177 0.000000 -4.245754 2 8 0 -0.226110 -0.000000 4.577023 3 1 0 0.545626 -0.000000 3.999880 4 1 0 -0.978346 0.000000 3.974689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.824000 0.000000 3 H 8.269272 0.963675 0.000000 4 H 8.269473 0.963673 1.524180 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7072487 0.4490719 0.4486053 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.4043138352 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 off. Nuclear repulsion after empirical dispersion term = 30.4037338322 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003093 -0.000000 -0.000612 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69602182 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006295 0.000000000 0.000371488 2 8 0.000007355 0.000000000 -0.000372244 3 1 -0.000001375 -0.000000000 0.000000614 4 1 0.000000314 -0.000000000 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372244 RMS 0.000151840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287915 RMS 0.000123633 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 478 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6956D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10631 -0.03332 0.62937 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12124 0.00189 -0.02399 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14041 0.57630 0.68207 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65831459D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.67494 -0.00029 -0.00000 0.00000 0.00000 16.67494 R2 15.62666 -0.00008 0.00001 -0.00002 -0.00001 15.62665 R3 1.82108 -0.00005 -0.00000 -0.00000 -0.00000 1.82108 R4 1.82108 -0.00000 -0.00000 -0.00000 -0.00000 1.82108 A1 1.82429 -0.00000 0.00000 0.00000 0.00000 1.82429 A2 2.13729 -0.00012 -0.00000 0.00001 0.00001 2.13730 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.805868D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.824 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2693 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5239 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4578 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847497 RMS(Int)= 0.00406971 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00406967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406967 Iteration 1 RMS(Cart)= 0.00191135 RMS(Int)= 0.00091845 Iteration 2 RMS(Cart)= 0.00043136 RMS(Int)= 0.00099550 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103204 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104111 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104320 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104367 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077446 0.000000 -4.254404 2 8 0 -0.223679 -0.000000 4.580385 3 1 0 0.544488 -0.000000 3.994931 4 1 0 -0.981370 0.000000 3.984926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.836000 0.000000 3 H 8.272747 0.965835 0.000000 4 H 8.288766 0.963675 1.525891 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7696589 0.4478513 0.4473862 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3651373556 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 off. Nuclear repulsion after empirical dispersion term = 30.3645574057 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003301 0.000000 -0.011369 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69600895 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006912 0.000000000 0.000370091 2 8 0.001723529 0.000000000 -0.001569716 3 1 -0.001753487 -0.000000000 0.001258017 4 1 0.000036870 -0.000000000 -0.000058392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753487 RMS 0.000923475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020584 RMS 0.000809885 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 479 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10631 -0.03332 0.62937 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12124 0.00189 -0.02399 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14041 0.57622 0.68134 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91871309D-06 EMin= 6.63691117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827088 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.69762 -0.00059 0.00000 0.00000 -0.00000 16.69762 R2 15.63323 0.00022 0.00000 0.01601 0.01601 15.64924 R3 1.82516 -0.00202 0.00000 -0.00409 -0.00408 1.82108 R4 1.82108 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82429 -0.00013 0.00000 0.00004 0.00004 1.82432 A2 2.14678 0.00031 0.00000 -0.00936 -0.00935 2.13743 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015005 0.001800 NO RMS Displacement 0.008265 0.001200 NO Predicted change in Energy=-4.457870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.079021 0.000000 -4.254760 2 8 0 -0.226153 0.000000 4.580015 3 1 0 0.545580 -0.000000 4.002871 4 1 0 -0.978413 0.000000 3.977712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.836000 0.000000 3 H 8.281220 0.963673 0.000000 4 H 8.281456 0.963672 1.524200 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6960573 0.4478444 0.4473802 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3750496389 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 off. Nuclear repulsion after empirical dispersion term = 30.3744696908 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003092 0.000000 -0.000612 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69601341 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006268 -0.000000000 0.000369982 2 8 0.000007285 -0.000000000 -0.000370722 3 1 -0.000001308 0.000000000 0.000000599 4 1 0.000000292 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370722 RMS 0.000151222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286749 RMS 0.000123132 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 479 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6958D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10632 -0.03332 0.62941 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12126 0.00189 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14041 0.57631 0.68210 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65769619D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.69762 -0.00029 -0.00000 0.00000 0.00000 16.69762 R2 15.64924 -0.00008 0.00001 -0.00002 -0.00001 15.64923 R3 1.82108 -0.00005 -0.00000 -0.00000 -0.00000 1.82108 R4 1.82108 -0.00000 -0.00000 -0.00000 -0.00000 1.82108 A1 1.82432 -0.00000 0.00000 0.00000 0.00000 1.82433 A2 2.13743 -0.00012 -0.00000 0.00001 0.00001 2.13743 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.822302D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.836 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2812 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5261 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4655 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847527 RMS(Int)= 0.00406971 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00406966 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406966 Iteration 1 RMS(Cart)= 0.00191142 RMS(Int)= 0.00091844 Iteration 2 RMS(Cart)= 0.00043137 RMS(Int)= 0.00099550 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103203 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104110 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104319 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104367 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077293 0.000000 -4.263411 2 8 0 -0.223721 0.000000 4.583377 3 1 0 0.544442 -0.000000 3.997923 4 1 0 -0.981436 0.000000 3.987949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.848000 0.000000 3 H 8.284696 0.965833 0.000000 4 H 8.300748 0.963673 1.525911 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7585937 0.4466287 0.4461661 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3359526679 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 off. Nuclear repulsion after empirical dispersion term = 30.3353727725 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003299 -0.000000 -0.011369 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69600057 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006881 -0.000000000 0.000368566 2 8 0.001723538 -0.000000000 -0.001568194 3 1 -0.001753471 0.000000000 0.001258032 4 1 0.000036814 0.000000000 -0.000058404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753471 RMS 0.000923209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020367 RMS 0.000809724 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 480 out of 501 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 R4 A1 R1 0.04709 R2 -0.00561 0.02443 R3 0.10632 -0.03332 0.62941 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12126 0.00189 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04824 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14041 0.57624 0.68136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91861050D-06 EMin= 6.63629517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827218 RMS(Int)= 0.00004171 Iteration 2 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.72030 -0.00059 0.00000 0.00000 -0.00000 16.72030 R2 15.65581 0.00022 0.00000 0.01601 0.01601 15.67182 R3 1.82516 -0.00202 0.00000 -0.00409 -0.00408 1.82107 R4 1.82108 0.00001 0.00000 -0.00001 -0.00001 1.82107 A1 1.82433 -0.00013 0.00000 0.00004 0.00004 1.82436 A2 2.14691 0.00031 0.00000 -0.00936 -0.00935 2.13756 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015007 0.001800 NO RMS Displacement 0.008266 0.001200 NO Predicted change in Energy=-4.457823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078865 0.000000 -4.263767 2 8 0 -0.226197 -0.000000 4.583006 3 1 0 0.545534 -0.000000 4.005864 4 1 0 -0.978479 0.000000 3.980734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.848000 0.000000 3 H 8.293170 0.963671 0.000000 4 H 8.293437 0.963670 1.524220 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6848717 0.4466218 0.4461602 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3458659096 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 off. Nuclear repulsion after empirical dispersion term = 30.3452860160 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003091 -0.000000 -0.000611 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69600504 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006240 0.000000000 0.000368456 2 8 0.000007217 0.000000000 -0.000369181 3 1 -0.000001248 -0.000000000 0.000000586 4 1 0.000000272 -0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369181 RMS 0.000150595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285566 RMS 0.000122624 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 480 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6964D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10633 -0.03333 0.62948 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12128 0.00189 -0.02399 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14042 0.57633 0.68215 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65685453D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.72030 -0.00029 -0.00000 0.00000 0.00000 16.72030 R2 15.67182 -0.00008 0.00001 -0.00001 -0.00001 15.67181 R3 1.82107 -0.00005 -0.00000 -0.00000 -0.00000 1.82107 R4 1.82107 -0.00000 -0.00000 -0.00000 -0.00000 1.82107 A1 1.82436 -0.00000 0.00000 0.00000 0.00000 1.82436 A2 2.13756 -0.00012 -0.00000 0.00001 0.00001 2.13757 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.834455D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.848 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2932 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5283 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4732 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847557 RMS(Int)= 0.00406970 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00406966 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406966 Iteration 1 RMS(Cart)= 0.00191148 RMS(Int)= 0.00091844 Iteration 2 RMS(Cart)= 0.00043139 RMS(Int)= 0.00099549 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103203 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104110 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104319 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104366 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077139 0.000000 -4.272418 2 8 0 -0.223765 -0.000000 4.586369 3 1 0 0.544397 -0.000000 4.000915 4 1 0 -0.981501 0.000000 3.990972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.860000 0.000000 3 H 8.296646 0.965831 0.000000 4 H 8.312730 0.963671 1.525931 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7475284 0.4454111 0.4449510 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3068481546 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 off. Nuclear repulsion after empirical dispersion term = 30.3062683130 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003298 0.000000 -0.011369 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69599223 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006849 0.000000000 0.000367021 2 8 0.001723546 0.000000000 -0.001566648 3 1 -0.001753457 -0.000000000 0.001258043 4 1 0.000036760 -0.000000000 -0.000058416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753457 RMS 0.000922939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020146 RMS 0.000809560 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 481 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10633 -0.03333 0.62948 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00987 -0.00029 0.08574 0.00478 0.15540 A2 -0.02347 0.02392 -0.12128 0.00189 -0.02399 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 -0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00664 0.01218 0.14041 0.57626 0.68142 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91847396D-06 EMin= 6.63545665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827402 RMS(Int)= 0.00004173 Iteration 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.74297 -0.00059 0.00000 0.00000 -0.00000 16.74297 R2 15.67839 0.00022 0.00000 0.01601 0.01602 15.69441 R3 1.82516 -0.00202 0.00000 -0.00409 -0.00408 1.82107 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82107 A1 1.82437 -0.00012 0.00000 0.00004 0.00004 1.82440 A2 2.14704 0.00031 0.00000 -0.00936 -0.00935 2.13769 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015011 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-4.457760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078710 0.000000 -4.272773 2 8 0 -0.226242 0.000000 4.585998 3 1 0 0.545489 -0.000000 4.008859 4 1 0 -0.978544 0.000000 3.983755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.860000 0.000000 3 H 8.305122 0.963669 0.000000 4 H 8.305417 0.963668 1.524240 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6736876 0.4454042 0.4449452 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.3167623016 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 off. Nuclear repulsion after empirical dispersion term = 30.3161824618 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003090 0.000000 -0.000611 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69599670 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006211 -0.000000000 0.000366909 2 8 0.000007154 -0.000000000 -0.000367622 3 1 -0.000001196 0.000000000 0.000000575 4 1 0.000000253 0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367622 RMS 0.000149961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284368 RMS 0.000122109 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 481 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6974D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10634 -0.03333 0.62957 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00987 -0.00029 0.08575 0.00478 0.15540 A2 -0.02347 0.02392 -0.12130 0.00189 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.01218 0.14042 0.57635 0.68222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65582696D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.74297 -0.00028 -0.00000 0.00000 0.00000 16.74297 R2 15.69441 -0.00008 0.00001 -0.00001 -0.00001 15.69440 R3 1.82107 -0.00005 -0.00000 -0.00000 -0.00000 1.82107 R4 1.82107 -0.00000 -0.00000 -0.00000 -0.00000 1.82107 A1 1.82440 -0.00000 0.00000 0.00000 0.00000 1.82440 A2 2.13769 -0.00012 -0.00000 0.00001 0.00001 2.13770 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.841344D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.86 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3051 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5305 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4807 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847588 RMS(Int)= 0.00406969 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00406965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406965 Iteration 1 RMS(Cart)= 0.00191154 RMS(Int)= 0.00091843 Iteration 2 RMS(Cart)= 0.00043140 RMS(Int)= 0.00099548 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103202 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104109 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104318 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104365 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076986 0.000000 -4.281424 2 8 0 -0.223809 0.000000 4.589361 3 1 0 0.544353 -0.000000 4.003909 4 1 0 -0.981565 0.000000 3.993993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.872000 0.000000 3 H 8.308599 0.965829 0.000000 4 H 8.324710 0.963669 1.525950 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7364573 0.4441985 0.4437409 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2778234820 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 off. Nuclear repulsion after empirical dispersion term = 30.2772436938 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003296 -0.000000 -0.011369 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69598393 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006815 -0.000000000 0.000365456 2 8 0.001723554 -0.000000000 -0.001565074 3 1 -0.001753447 0.000000000 0.001258047 4 1 0.000036708 0.000000000 -0.000058429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753447 RMS 0.000922665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019923 RMS 0.000809394 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 482 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02443 R3 0.10634 -0.03333 0.62957 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00987 -0.00029 0.08575 0.00478 0.15540 A2 -0.02347 0.02392 -0.12130 0.00189 -0.02399 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04825 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57628 0.68149 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91828954D-06 EMin= 6.63443279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827629 RMS(Int)= 0.00004176 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.76565 -0.00059 0.00000 0.00000 -0.00000 16.76565 R2 15.70098 0.00022 0.00000 0.01601 0.01602 15.71700 R3 1.82515 -0.00202 0.00000 -0.00409 -0.00408 1.82107 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82440 -0.00012 0.00000 0.00004 0.00004 1.82444 A2 2.14717 0.00031 0.00000 -0.00936 -0.00935 2.13782 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015015 0.001800 NO RMS Displacement 0.008270 0.001200 NO Predicted change in Energy=-4.457673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078556 0.000000 -4.281780 2 8 0 -0.226287 -0.000000 4.588990 3 1 0 0.545445 -0.000000 4.011855 4 1 0 -0.978608 0.000000 3.986773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.872000 0.000000 3 H 8.317076 0.963667 0.000000 4 H 8.317395 0.963666 1.524259 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6625024 0.4441917 0.4437350 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2877384755 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 off. Nuclear repulsion after empirical dispersion term = 30.2871586889 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003090 -0.000000 -0.000611 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69598840 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006181 0.000000000 0.000365342 2 8 0.000007097 0.000000000 -0.000366045 3 1 -0.000001155 -0.000000000 0.000000566 4 1 0.000000238 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366045 RMS 0.000149319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283154 RMS 0.000121588 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 482 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6986D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10636 -0.03333 0.62967 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08576 0.00478 0.15540 A2 -0.02348 0.02392 -0.12132 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57637 0.68231 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65465710D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.76565 -0.00028 -0.00000 0.00000 0.00000 16.76565 R2 15.71700 -0.00008 0.00001 -0.00001 -0.00001 15.71699 R3 1.82107 -0.00005 -0.00000 -0.00000 -0.00000 1.82107 R4 1.82106 -0.00000 -0.00000 -0.00000 -0.00000 1.82106 A1 1.82444 -0.00000 0.00000 0.00000 0.00000 1.82444 A2 2.13782 -0.00012 -0.00000 0.00001 0.00001 2.13782 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.842553D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.872 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3171 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5327 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.488 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847618 RMS(Int)= 0.00406968 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00406963 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406963 Iteration 1 RMS(Cart)= 0.00191160 RMS(Int)= 0.00091842 Iteration 2 RMS(Cart)= 0.00043141 RMS(Int)= 0.00099547 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103201 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104108 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104317 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104364 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076834 0.000000 -4.290431 2 8 0 -0.223853 -0.000000 4.592352 3 1 0 0.544309 -0.000000 4.006905 4 1 0 -0.981629 0.000000 3.997011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.884000 0.000000 3 H 8.320554 0.965827 0.000000 4 H 8.336687 0.963667 1.525970 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7253767 0.4429908 0.4425357 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2488783220 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 off. Nuclear repulsion after empirical dispersion term = 30.2482985865 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003295 0.000000 -0.011369 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69597566 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006780 0.000000000 0.000363872 2 8 0.001723562 0.000000000 -0.001563472 3 1 -0.001753440 -0.000000000 0.001258043 4 1 0.000036659 -0.000000000 -0.000058442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753440 RMS 0.000922386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019697 RMS 0.000809226 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 483 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10636 -0.03333 0.62967 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08576 0.00478 0.15540 A2 -0.02348 0.02392 -0.12132 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57630 0.68158 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91804614D-06 EMin= 6.63326699D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827886 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.78833 -0.00059 0.00000 0.00000 -0.00000 16.78833 R2 15.72357 0.00022 0.00000 0.01602 0.01602 15.73959 R3 1.82515 -0.00202 0.00000 -0.00409 -0.00408 1.82106 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82444 -0.00012 0.00000 0.00004 0.00004 1.82448 A2 2.14730 0.00031 0.00000 -0.00936 -0.00936 2.13794 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015020 0.001800 NO RMS Displacement 0.008272 0.001200 NO Predicted change in Energy=-4.457556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078402 0.000000 -4.290787 2 8 0 -0.226334 0.000000 4.591982 3 1 0 0.545401 -0.000000 4.014854 4 1 0 -0.978672 0.000000 3.989789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.884000 0.000000 3 H 8.329033 0.963665 0.000000 4 H 8.329371 0.963664 1.524279 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6513150 0.4429840 0.4425299 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2587940977 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 off. Nuclear repulsion after empirical dispersion term = 30.2582143639 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003090 0.000000 -0.000611 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69598013 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006149 -0.000000000 0.000363756 2 8 0.000007046 -0.000000000 -0.000364452 3 1 -0.000001124 0.000000000 0.000000559 4 1 0.000000226 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364452 RMS 0.000148670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281926 RMS 0.000121060 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 483 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7001D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10638 -0.03333 0.62979 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08578 0.00478 0.15540 A2 -0.02348 0.02392 -0.12135 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57639 0.68241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65339189D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.78833 -0.00028 -0.00000 0.00000 0.00000 16.78833 R2 15.73959 -0.00008 0.00001 -0.00001 -0.00001 15.73959 R3 1.82106 -0.00005 -0.00000 -0.00000 -0.00000 1.82106 R4 1.82106 -0.00000 -0.00000 -0.00000 -0.00000 1.82106 A1 1.82448 -0.00000 0.00000 0.00000 0.00000 1.82448 A2 2.13794 -0.00012 -0.00000 0.00001 0.00001 2.13795 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.838008D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.884 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.329 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5349 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4951 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847649 RMS(Int)= 0.00406966 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00406962 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406962 Iteration 1 RMS(Cart)= 0.00191165 RMS(Int)= 0.00091841 Iteration 2 RMS(Cart)= 0.00043142 RMS(Int)= 0.00099546 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103200 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104107 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104316 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104363 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076682 0.000000 -4.299438 2 8 0 -0.223899 0.000000 4.595344 3 1 0 0.544266 -0.000000 4.009904 4 1 0 -0.981692 0.000000 4.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.896000 0.000000 3 H 8.332511 0.965825 0.000000 4 H 8.348663 0.963665 1.525990 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7142849 0.4417881 0.4413354 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2200123465 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 off. Nuclear repulsion after empirical dispersion term = 30.2194326632 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003293 -0.000000 -0.011369 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69596743 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006745 -0.000000000 0.000362268 2 8 0.001723571 -0.000000000 -0.001561843 3 1 -0.001753439 0.000000000 0.001258030 4 1 0.000036613 0.000000000 -0.000058456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753439 RMS 0.000922103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019469 RMS 0.000809057 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 484 out of 501 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 R4 A1 R1 0.04710 R2 -0.00561 0.02442 R3 0.10638 -0.03333 0.62979 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00987 -0.00029 0.08578 0.00478 0.15540 A2 -0.02348 0.02392 -0.12135 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04826 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57632 0.68168 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91773898D-06 EMin= 6.63200599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828162 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.81100 -0.00059 0.00000 0.00000 -0.00000 16.81100 R2 15.74616 0.00022 0.00000 0.01602 0.01603 15.76219 R3 1.82514 -0.00202 0.00000 -0.00409 -0.00408 1.82106 R4 1.82106 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82448 -0.00012 0.00000 0.00004 0.00004 1.82452 A2 2.14742 0.00031 0.00000 -0.00937 -0.00936 2.13806 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015025 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-4.457407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078248 0.000000 -4.299793 2 8 0 -0.226382 -0.000000 4.594973 3 1 0 0.545358 -0.000000 4.017855 4 1 0 -0.978735 0.000000 3.992803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.896000 0.000000 3 H 8.340992 0.963664 0.000000 4 H 8.341344 0.963662 1.524299 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6401256 0.4417813 0.4413296 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2299288402 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 off. Nuclear repulsion after empirical dispersion term = 30.2293491586 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003089 -0.000000 -0.000611 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69597190 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006116 0.000000000 0.000362151 2 8 0.000007002 0.000000000 -0.000362842 3 1 -0.000001104 -0.000000000 0.000000556 4 1 0.000000217 -0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362842 RMS 0.000148014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280683 RMS 0.000120526 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 484 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7016D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10640 -0.03333 0.62992 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00986 -0.00030 0.08579 0.00478 0.15540 A2 -0.02349 0.02392 -0.12138 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57642 0.68252 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65207983D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.81100 -0.00028 -0.00000 0.00000 0.00000 16.81100 R2 15.76219 -0.00008 0.00001 -0.00001 -0.00001 15.76219 R3 1.82106 -0.00005 -0.00000 -0.00000 -0.00000 1.82106 R4 1.82106 -0.00000 -0.00000 -0.00000 -0.00000 1.82106 A1 1.82452 -0.00000 0.00000 0.00000 0.00000 1.82452 A2 2.13806 -0.00012 -0.00000 0.00001 0.00000 2.13807 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.827768D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.896 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.341 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5372 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.502 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847679 RMS(Int)= 0.00406964 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00406960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406960 Iteration 1 RMS(Cart)= 0.00191171 RMS(Int)= 0.00091840 Iteration 2 RMS(Cart)= 0.00043143 RMS(Int)= 0.00099545 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103198 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104105 Iteration 5 RMS(Cart)= 0.00000497 RMS(Int)= 0.00104314 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104361 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076530 0.000000 -4.308444 2 8 0 -0.223946 -0.000000 4.598336 3 1 0 0.544224 -0.000000 4.012905 4 1 0 -0.981754 0.000000 4.003042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.908000 0.000000 3 H 8.344470 0.965823 0.000000 4 H 8.360636 0.963663 1.526010 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7031814 0.4405902 0.4401400 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1912252250 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 off. Nuclear repulsion after empirical dispersion term = 30.1906455933 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003292 0.000000 -0.011370 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69595924 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006708 0.000000000 0.000360648 2 8 0.001723579 0.000000000 -0.001560186 3 1 -0.001753442 0.000000000 0.001258009 4 1 0.000036571 -0.000000000 -0.000058471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753442 RMS 0.000921815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019238 RMS 0.000808886 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 485 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10640 -0.03333 0.62992 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00986 -0.00030 0.08579 0.00478 0.15540 A2 -0.02349 0.02392 -0.12138 0.00189 -0.02400 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57634 0.68179 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91737001D-06 EMin= 6.63069810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828445 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00004017 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.83368 -0.00058 0.00000 0.00000 -0.00000 16.83368 R2 15.76876 0.00022 0.00000 0.01603 0.01603 15.78480 R3 1.82514 -0.00202 0.00000 -0.00409 -0.00408 1.82106 R4 1.82106 0.00001 0.00000 -0.00001 -0.00001 1.82105 A1 1.82452 -0.00012 0.00000 0.00004 0.00004 1.82456 A2 2.14754 0.00031 0.00000 -0.00937 -0.00936 2.13818 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015031 0.001800 NO RMS Displacement 0.008278 0.001200 NO Predicted change in Energy=-4.457227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.078095 0.000000 -4.308800 2 8 0 -0.226430 0.000000 4.597965 3 1 0 0.545316 -0.000000 4.020858 4 1 0 -0.978797 0.000000 3.995814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.908000 0.000000 3 H 8.352954 0.963662 0.000000 4 H 8.353316 0.963660 1.524319 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6289356 0.4405835 0.4401342 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.2011423778 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 off. Nuclear repulsion after empirical dispersion term = 30.2005627477 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003089 0.000000 -0.000611 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69596370 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006081 -0.000000000 0.000360529 2 8 0.000006964 -0.000000000 -0.000361218 3 1 -0.000001094 0.000000000 0.000000554 4 1 0.000000211 0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361218 RMS 0.000147351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279426 RMS 0.000119987 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 485 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7032D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10642 -0.03334 0.63005 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00986 -0.00030 0.08581 0.00478 0.15540 A2 -0.02349 0.02392 -0.12140 0.00189 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57644 0.68264 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65076901D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.83368 -0.00028 -0.00000 0.00000 0.00000 16.83368 R2 15.78480 -0.00008 0.00001 -0.00001 -0.00001 15.78479 R3 1.82106 -0.00005 -0.00000 -0.00000 -0.00000 1.82106 R4 1.82105 -0.00000 -0.00000 -0.00000 -0.00000 1.82105 A1 1.82456 -0.00000 0.00000 0.00000 0.00000 1.82456 A2 2.13818 -0.00012 -0.00000 0.00001 0.00000 2.13819 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.811930D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.908 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.353 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5394 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5087 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847710 RMS(Int)= 0.00406962 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00406958 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406958 Iteration 1 RMS(Cart)= 0.00191176 RMS(Int)= 0.00091839 Iteration 2 RMS(Cart)= 0.00043143 RMS(Int)= 0.00099543 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103197 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104104 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104312 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104360 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076379 0.000000 -4.317451 2 8 0 -0.223994 -0.000000 4.601327 3 1 0 0.544182 -0.000000 4.015907 4 1 0 -0.981816 0.000000 4.006054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.920000 0.000000 3 H 8.356432 0.965821 0.000000 4 H 8.372608 0.963662 1.526029 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6920681 0.4393972 0.4389494 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1625166399 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 off. Nuclear repulsion after empirical dispersion term = 30.1619370594 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003291 -0.000000 -0.011370 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69595108 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006671 -0.000000000 0.000359011 2 8 0.001723588 -0.000000000 -0.001558503 3 1 -0.001753450 0.000000000 0.001257979 4 1 0.000036533 -0.000000000 -0.000058487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753450 RMS 0.000921524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019005 RMS 0.000808713 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 486 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02442 R3 0.10642 -0.03334 0.63005 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00986 -0.00030 0.08581 0.00478 0.15540 A2 -0.02349 0.02392 -0.12140 0.00189 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57637 0.68190 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91693835D-06 EMin= 6.62939125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828724 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.85636 -0.00058 0.00000 0.00000 -0.00000 16.85636 R2 15.79137 0.00022 0.00000 0.01603 0.01604 15.80741 R3 1.82514 -0.00202 0.00000 -0.00409 -0.00408 1.82105 R4 1.82106 0.00001 0.00000 -0.00001 -0.00001 1.82105 A1 1.82456 -0.00012 0.00000 0.00004 0.00004 1.82459 A2 2.14766 0.00031 0.00000 -0.00937 -0.00937 2.13829 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015036 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-4.457016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077942 0.000000 -4.317806 2 8 0 -0.226480 -0.000000 4.600957 3 1 0 0.545274 -0.000000 4.023864 4 1 0 -0.978859 0.000000 3.998824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.920000 0.000000 3 H 8.364919 0.963660 0.000000 4 H 8.365285 0.963658 1.524338 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6177472 0.4393905 0.4389436 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1724343899 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 off. Nuclear repulsion after empirical dispersion term = 30.1718548110 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003089 -0.000000 -0.000610 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69595554 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006046 0.000000000 0.000358890 2 8 0.000006932 0.000000000 -0.000359580 3 1 -0.000001095 -0.000000000 0.000000555 4 1 0.000000208 -0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359580 RMS 0.000146682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278157 RMS 0.000119441 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 486 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7048D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04711 R2 -0.00561 0.02441 R3 0.10644 -0.03334 0.63019 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00986 -0.00030 0.08583 0.00478 0.15540 A2 -0.02350 0.02392 -0.12143 0.00189 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57647 0.68275 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64950674D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.85636 -0.00028 -0.00000 0.00000 0.00000 16.85636 R2 15.80741 -0.00008 0.00001 -0.00001 -0.00001 15.80740 R3 1.82105 -0.00005 -0.00000 -0.00000 -0.00000 1.82105 R4 1.82105 -0.00000 -0.00000 -0.00000 -0.00000 1.82105 A1 1.82459 -0.00000 0.00000 0.00000 0.00000 1.82460 A2 2.13829 -0.00012 -0.00000 0.00001 0.00000 2.13830 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.790527D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.92 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3649 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5416 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5152 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847741 RMS(Int)= 0.00406960 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00406956 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406956 Iteration 1 RMS(Cart)= 0.00191180 RMS(Int)= 0.00091837 Iteration 2 RMS(Cart)= 0.00043144 RMS(Int)= 0.00099541 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103195 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104102 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104310 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104358 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076229 0.000000 -4.326458 2 8 0 -0.224043 -0.000000 4.604319 3 1 0 0.544141 -0.000000 4.018912 4 1 0 -0.981877 0.000000 4.009065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.932000 0.000000 3 H 8.368396 0.965819 0.000000 4 H 8.384577 0.963660 1.526049 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6809470 0.4382091 0.4377636 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1338862595 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 off. Nuclear repulsion after empirical dispersion term = 30.1333067296 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003290 -0.000000 -0.011370 Rot= 1.000000 -0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69594296 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006633 0.000000000 0.000357359 2 8 0.001723597 0.000000000 -0.001556797 3 1 -0.001753463 0.000000000 0.001257942 4 1 0.000036498 -0.000000000 -0.000058504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753463 RMS 0.000921229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018771 RMS 0.000808539 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 487 out of 501 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 R4 A1 R1 0.04711 R2 -0.00561 0.02441 R3 0.10644 -0.03334 0.63019 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00986 -0.00030 0.08583 0.00478 0.15540 A2 -0.02350 0.02392 -0.12143 0.00189 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57639 0.68202 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91645627D-06 EMin= 6.62813257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00828990 RMS(Int)= 0.00004191 Iteration 2 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.87903 -0.00058 0.00000 0.00000 -0.00000 16.87903 R2 15.81398 0.00022 0.00000 0.01604 0.01604 15.83002 R3 1.82513 -0.00202 0.00000 -0.00409 -0.00408 1.82105 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82105 A1 1.82460 -0.00012 0.00000 0.00004 0.00004 1.82463 A2 2.14777 0.00031 0.00000 -0.00938 -0.00937 2.13841 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015041 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.456780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077790 0.000000 -4.326813 2 8 0 -0.226531 -0.000000 4.603948 3 1 0 0.545233 -0.000000 4.026872 4 1 0 -0.978919 0.000000 4.001831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.932000 0.000000 3 H 8.376885 0.963658 0.000000 4 H 8.377252 0.963657 1.524358 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6065632 0.4382024 0.4377579 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1438045553 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 off. Nuclear repulsion after empirical dispersion term = 30.1432250270 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003089 0.000000 -0.000610 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69594742 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006009 -0.000000000 0.000357237 2 8 0.000006906 -0.000000000 -0.000357929 3 1 -0.000001105 0.000000000 0.000000557 4 1 0.000000208 0.000000000 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357929 RMS 0.000146007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276876 RMS 0.000118891 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 487 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7062D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10646 -0.03334 0.63031 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00986 -0.00030 0.08585 0.00478 0.15541 A2 -0.02350 0.02392 -0.12146 0.00188 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57649 0.68286 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64833845D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.87903 -0.00028 -0.00000 0.00000 0.00000 16.87903 R2 15.83002 -0.00008 0.00001 -0.00001 -0.00001 15.83001 R3 1.82105 -0.00005 -0.00000 -0.00000 -0.00000 1.82105 R4 1.82105 -0.00000 -0.00000 -0.00000 -0.00000 1.82105 A1 1.82463 -0.00000 0.00000 0.00000 0.00000 1.82463 A2 2.13841 -0.00012 -0.00000 0.00001 0.00001 2.13841 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.763483D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.932 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3769 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5438 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5216 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847772 RMS(Int)= 0.00406957 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00406953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406953 Iteration 1 RMS(Cart)= 0.00191185 RMS(Int)= 0.00091835 Iteration 2 RMS(Cart)= 0.00043144 RMS(Int)= 0.00099539 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103193 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104099 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104308 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104355 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076078 0.000000 -4.335464 2 8 0 -0.224092 0.000000 4.607311 3 1 0 0.544100 -0.000000 4.021919 4 1 0 -0.981937 0.000000 4.012073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.944000 0.000000 3 H 8.380363 0.965817 0.000000 4 H 8.396544 0.963658 1.526069 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6698219 0.4370257 0.4365827 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1053337611 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 off. Nuclear repulsion after empirical dispersion term = 30.1047542812 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003289 0.000000 -0.011370 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69593487 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006594 -0.000000000 0.000355693 2 8 0.001723608 -0.000000000 -0.001555068 3 1 -0.001753480 0.000000000 0.001257897 4 1 0.000036466 0.000000000 -0.000058523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753480 RMS 0.000920931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018535 RMS 0.000808365 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 488 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10646 -0.03334 0.63031 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00986 -0.00030 0.08585 0.00478 0.15541 A2 -0.02350 0.02392 -0.12146 0.00188 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57642 0.68213 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91593386D-06 EMin= 6.62696733D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829233 RMS(Int)= 0.00004194 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.90171 -0.00058 0.00000 0.00000 -0.00000 16.90171 R2 15.83659 0.00022 0.00000 0.01604 0.01604 15.85264 R3 1.82513 -0.00202 0.00000 -0.00409 -0.00408 1.82105 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82104 A1 1.82464 -0.00012 0.00000 0.00004 0.00004 1.82467 A2 2.14789 0.00031 0.00000 -0.00938 -0.00937 2.13851 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015046 0.001800 NO RMS Displacement 0.008286 0.001200 NO Predicted change in Energy=-4.456524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077638 0.000000 -4.335820 2 8 0 -0.226582 -0.000000 4.606940 3 1 0 0.545192 -0.000000 4.029881 4 1 0 -0.978980 0.000000 4.004837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.944000 0.000000 3 H 8.388853 0.963656 0.000000 4 H 8.389217 0.963655 1.524378 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5953875 0.4370190 0.4365770 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.1152525569 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 off. Nuclear repulsion after empirical dispersion term = 30.1146730786 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003089 -0.000000 -0.000610 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69593934 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005972 -0.000000000 0.000355571 2 8 0.000006885 -0.000000000 -0.000356268 3 1 -0.000001124 0.000000000 0.000000561 4 1 0.000000211 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356268 RMS 0.000145328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275585 RMS 0.000118337 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 488 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7076D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10648 -0.03334 0.63043 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08586 0.00478 0.15541 A2 -0.02350 0.02392 -0.12148 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57651 0.68296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64730719D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.90171 -0.00028 -0.00000 0.00000 0.00000 16.90171 R2 15.85264 -0.00008 0.00001 -0.00001 -0.00001 15.85263 R3 1.82105 -0.00005 -0.00000 -0.00000 -0.00000 1.82104 R4 1.82104 -0.00000 -0.00000 -0.00000 -0.00000 1.82104 A1 1.82467 -0.00000 0.00000 0.00000 0.00000 1.82467 A2 2.13851 -0.00011 -0.00000 0.00001 0.00001 2.13852 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.730669D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.944 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3889 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.546 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5278 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847803 RMS(Int)= 0.00406955 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00406950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406950 Iteration 1 RMS(Cart)= 0.00191190 RMS(Int)= 0.00091834 Iteration 2 RMS(Cart)= 0.00043145 RMS(Int)= 0.00099537 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103190 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104097 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104306 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104353 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075928 0.000000 -4.344471 2 8 0 -0.224142 -0.000000 4.610302 3 1 0 0.544060 -0.000000 4.024927 4 1 0 -0.981996 0.000000 4.015080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.956000 0.000000 3 H 8.392331 0.965815 0.000000 4 H 8.408510 0.963656 1.526088 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6586972 0.4358472 0.4354065 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0768588187 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 off. Nuclear repulsion after empirical dispersion term = 30.0762793885 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003288 -0.000000 -0.011370 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69592683 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006555 -0.000000000 0.000354017 2 8 0.001723620 -0.000000000 -0.001553321 3 1 -0.001753504 0.000000000 0.001257847 4 1 0.000036439 -0.000000000 -0.000058543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753504 RMS 0.000920632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018300 RMS 0.000808190 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 489 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10648 -0.03334 0.63043 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08586 0.00478 0.15541 A2 -0.02350 0.02392 -0.12148 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57644 0.68223 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91538619D-06 EMin= 6.62593843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829445 RMS(Int)= 0.00004197 Iteration 2 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.92439 -0.00058 0.00000 0.00000 -0.00000 16.92439 R2 15.85921 0.00022 0.00000 0.01604 0.01605 15.87525 R3 1.82513 -0.00202 0.00000 -0.00409 -0.00408 1.82104 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82104 A1 1.82467 -0.00012 0.00000 0.00004 0.00004 1.82471 A2 2.14799 0.00031 0.00000 -0.00938 -0.00937 2.13862 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015050 0.001800 NO RMS Displacement 0.008288 0.001200 NO Predicted change in Energy=-4.456256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077486 0.000000 -4.344826 2 8 0 -0.226634 0.000000 4.609932 3 1 0 0.545152 -0.000000 4.032891 4 1 0 -0.979039 0.000000 4.007842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.956000 0.000000 3 H 8.400823 0.963654 0.000000 4 H 8.401182 0.963653 1.524398 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5842239 0.4358405 0.4354008 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0867780777 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 off. Nuclear repulsion after empirical dispersion term = 30.0861986490 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003088 0.000000 -0.000610 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69593129 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005934 -0.000000000 0.000353893 2 8 0.000006869 -0.000000000 -0.000354596 3 1 -0.000001151 0.000000000 0.000000567 4 1 0.000000216 0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354596 RMS 0.000144644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274285 RMS 0.000117778 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 489 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7087D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10649 -0.03334 0.63053 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08588 0.00478 0.15541 A2 -0.02351 0.02392 -0.12150 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57653 0.68305 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64645146D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.92439 -0.00027 -0.00000 0.00000 0.00000 16.92439 R2 15.87525 -0.00008 0.00001 -0.00001 -0.00001 15.87525 R3 1.82104 -0.00005 -0.00000 -0.00000 -0.00000 1.82104 R4 1.82104 -0.00000 -0.00000 -0.00000 -0.00000 1.82104 A1 1.82471 -0.00000 0.00000 0.00000 0.00000 1.82471 A2 2.13862 -0.00011 -0.00000 0.00001 0.00001 2.13863 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-5.692032D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.956 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4008 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5482 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5339 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847834 RMS(Int)= 0.00406952 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00406947 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406947 Iteration 1 RMS(Cart)= 0.00191194 RMS(Int)= 0.00091832 Iteration 2 RMS(Cart)= 0.00043145 RMS(Int)= 0.00099535 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103188 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104095 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104303 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104351 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075779 0.000000 -4.353478 2 8 0 -0.224193 -0.000000 4.613294 3 1 0 0.544021 -0.000000 4.027937 4 1 0 -0.982056 0.000000 4.018085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.968000 0.000000 3 H 8.404300 0.965813 0.000000 4 H 8.420475 0.963654 1.526108 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6475798 0.4346734 0.4342351 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0484611142 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 off. Nuclear repulsion after empirical dispersion term = 30.0478817330 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003287 -0.000000 -0.011370 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69591882 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006515 -0.000000000 0.000352330 2 8 0.001723634 -0.000000000 -0.001551558 3 1 -0.001753532 0.000000000 0.001257794 4 1 0.000036413 0.000000000 -0.000058566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753532 RMS 0.000920331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018066 RMS 0.000808015 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 490 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10649 -0.03334 0.63053 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08588 0.00478 0.15541 A2 -0.02351 0.02392 -0.12150 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57646 0.68231 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91482630D-06 EMin= 6.62508425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829618 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.94706 -0.00058 0.00000 0.00000 -0.00000 16.94706 R2 15.88183 0.00022 0.00000 0.01605 0.01605 15.89788 R3 1.82512 -0.00202 0.00000 -0.00409 -0.00408 1.82104 R4 1.82104 0.00001 0.00000 -0.00001 -0.00001 1.82104 A1 1.82471 -0.00012 0.00000 0.00004 0.00004 1.82475 A2 2.14810 0.00031 0.00000 -0.00938 -0.00938 2.13872 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015053 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy=-4.455982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077335 0.000000 -4.353833 2 8 0 -0.226686 -0.000000 4.612923 3 1 0 0.545112 -0.000000 4.035902 4 1 0 -0.979099 0.000000 4.010845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.968000 0.000000 3 H 8.412794 0.963652 0.000000 4 H 8.413146 0.963651 1.524417 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5730773 0.4346667 0.4342294 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0583808039 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 off. Nuclear repulsion after empirical dispersion term = 30.0578014242 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003088 -0.000000 -0.000610 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69592329 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005895 0.000000000 0.000352206 2 8 0.000006857 0.000000000 -0.000352917 3 1 -0.000001185 -0.000000000 0.000000574 4 1 0.000000223 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352917 RMS 0.000143957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272978 RMS 0.000117217 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 490 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7096D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10651 -0.03334 0.63062 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08589 0.00478 0.15541 A2 -0.02351 0.02392 -0.12151 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57655 0.68312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64580258D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.94706 -0.00027 -0.00000 0.00000 0.00000 16.94706 R2 15.89788 -0.00008 0.00001 -0.00001 -0.00001 15.89787 R3 1.82104 -0.00005 -0.00000 -0.00000 -0.00000 1.82104 R4 1.82104 -0.00000 -0.00000 -0.00000 -0.00000 1.82104 A1 1.82475 -0.00000 0.00000 0.00000 0.00000 1.82475 A2 2.13872 -0.00011 -0.00000 0.00001 0.00001 2.13873 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.647752D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.968 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4128 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5504 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5399 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847866 RMS(Int)= 0.00406949 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00406944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406944 Iteration 1 RMS(Cart)= 0.00191198 RMS(Int)= 0.00091830 Iteration 2 RMS(Cart)= 0.00043146 RMS(Int)= 0.00099533 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103185 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104092 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104301 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104348 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075629 0.000000 -4.362484 2 8 0 -0.224244 0.000000 4.616286 3 1 0 0.543981 -0.000000 4.030947 4 1 0 -0.982115 0.000000 4.021090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.980000 0.000000 3 H 8.416270 0.965812 0.000000 4 H 8.432440 0.963652 1.526128 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6364760 0.4335043 0.4330683 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0201403193 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 off. Nuclear repulsion after empirical dispersion term = 30.0195609867 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003286 0.000000 -0.011370 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69591085 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006475 -0.000000000 0.000350637 2 8 0.001723650 -0.000000000 -0.001549784 3 1 -0.001753566 0.000000000 0.001257739 4 1 0.000036391 0.000000000 -0.000058591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753566 RMS 0.000920029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017834 RMS 0.000807842 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 491 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10651 -0.03334 0.63062 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08589 0.00478 0.15541 A2 -0.02351 0.02392 -0.12151 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14040 0.57647 0.68238 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91427725D-06 EMin= 6.62443603D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829748 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.96974 -0.00058 0.00000 0.00000 -0.00000 16.96974 R2 15.90445 0.00022 0.00000 0.01605 0.01605 15.92050 R3 1.82512 -0.00202 0.00000 -0.00409 -0.00408 1.82104 R4 1.82104 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82475 -0.00012 0.00000 0.00004 0.00004 1.82479 A2 2.14821 0.00031 0.00000 -0.00939 -0.00938 2.13883 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015056 0.001800 NO RMS Displacement 0.008291 0.001200 NO Predicted change in Energy=-4.455714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077183 0.000000 -4.362839 2 8 0 -0.226738 0.000000 4.615915 3 1 0 0.545073 -0.000000 4.038914 4 1 0 -0.979158 0.000000 4.013849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.980000 0.000000 3 H 8.424765 0.963651 0.000000 4 H 8.425109 0.963649 1.524437 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5619539 0.4334977 0.4330627 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0300604270 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 off. Nuclear repulsion after empirical dispersion term = 30.0294810959 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003087 -0.000000 -0.000610 Rot= 1.000000 -0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69591532 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005856 -0.000000000 0.000350512 2 8 0.000006849 -0.000000000 -0.000351232 3 1 -0.000001224 0.000000000 0.000000582 4 1 0.000000232 0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351232 RMS 0.000143267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271665 RMS 0.000116653 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 491 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7102D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63069 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57656 0.68317 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64538259D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.96974 -0.00027 -0.00000 0.00000 0.00000 16.96974 R2 15.92050 -0.00008 0.00001 -0.00001 -0.00001 15.92049 R3 1.82104 -0.00005 -0.00000 -0.00000 -0.00000 1.82103 R4 1.82103 -0.00000 -0.00000 -0.00000 -0.00000 1.82103 A1 1.82479 -0.00000 0.00000 0.00000 0.00000 1.82479 A2 2.13883 -0.00011 -0.00000 0.00001 0.00001 2.13884 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.598374D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.98 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4248 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5526 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5458 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847896 RMS(Int)= 0.00406946 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00406941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406941 Iteration 1 RMS(Cart)= 0.00191203 RMS(Int)= 0.00091827 Iteration 2 RMS(Cart)= 0.00043146 RMS(Int)= 0.00099531 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103183 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104090 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104298 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104346 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075480 0.000000 -4.371491 2 8 0 -0.224295 -0.000000 4.619277 3 1 0 0.543942 -0.000000 4.033957 4 1 0 -0.982174 0.000000 4.024095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.992000 0.000000 3 H 8.428241 0.965810 0.000000 4 H 8.444404 0.963650 1.526147 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6253938 0.4323399 0.4319063 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9918961176 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 off. Nuclear repulsion after empirical dispersion term = 29.9913168330 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003285 -0.000000 -0.011371 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69590292 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006435 0.000000000 0.000348938 2 8 0.001723668 0.000000000 -0.001548004 3 1 -0.001753604 0.000000000 0.001257684 4 1 0.000036371 -0.000000000 -0.000058618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753604 RMS 0.000919728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017605 RMS 0.000807670 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 492 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63069 R4 -0.02591 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00188 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14040 0.57649 0.68244 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91375626D-06 EMin= 6.62401579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829831 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.99242 -0.00058 0.00000 0.00000 -0.00000 16.99242 R2 15.92707 0.00023 0.00000 0.01605 0.01605 15.94312 R3 1.82512 -0.00202 0.00000 -0.00409 -0.00408 1.82103 R4 1.82104 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82479 -0.00012 0.00000 0.00004 0.00004 1.82482 A2 2.14831 0.00031 0.00000 -0.00939 -0.00938 2.13893 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015057 0.001800 NO RMS Displacement 0.008292 0.001200 NO Predicted change in Energy=-4.455460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.077032 0.000000 -4.371846 2 8 0 -0.226790 -0.000000 4.618907 3 1 0 0.545033 -0.000000 4.041925 4 1 0 -0.979218 0.000000 4.016852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 8.992000 0.000000 3 H 8.436736 0.963649 0.000000 4 H 8.437073 0.963647 1.524457 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5508600 0.4323334 0.4319007 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 30.0018166429 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 off. Nuclear repulsion after empirical dispersion term = 30.0012373598 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003086 0.000000 -0.000610 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69590739 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005817 -0.000000000 0.000348812 2 8 0.000006842 -0.000000000 -0.000349543 3 1 -0.000001267 0.000000000 0.000000592 4 1 0.000000242 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349543 RMS 0.000142575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270348 RMS 0.000116087 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 492 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7105D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63073 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12153 0.00188 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57657 0.68321 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64520109D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.99242 -0.00027 -0.00000 0.00000 0.00000 16.99242 R2 15.94312 -0.00008 0.00001 -0.00002 -0.00001 15.94311 R3 1.82103 -0.00005 -0.00000 -0.00000 -0.00000 1.82103 R4 1.82103 -0.00000 -0.00000 -0.00000 -0.00000 1.82103 A1 1.82482 -0.00000 0.00000 0.00000 0.00000 1.82483 A2 2.13893 -0.00011 -0.00000 0.00001 0.00001 2.13894 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.545068D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.992 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4367 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5548 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5518 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847927 RMS(Int)= 0.00406943 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00406938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406938 Iteration 1 RMS(Cart)= 0.00191207 RMS(Int)= 0.00091825 Iteration 2 RMS(Cart)= 0.00043146 RMS(Int)= 0.00099528 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103181 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104087 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104296 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104343 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075330 0.000000 -4.380498 2 8 0 -0.224346 -0.000000 4.622269 3 1 0 0.543902 -0.000000 4.036967 4 1 0 -0.982233 0.000000 4.027100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.004000 0.000000 3 H 8.440211 0.965808 0.000000 4 H 8.456368 0.963649 1.526167 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6143414 0.4311803 0.4307489 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9637281854 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 off. Nuclear repulsion after empirical dispersion term = 29.9631489484 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003284 -0.000000 -0.011371 Rot= 1.000000 -0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69589503 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006396 0.000000000 0.000347235 2 8 0.001723688 -0.000000000 -0.001546221 3 1 -0.001753647 0.000000000 0.001257632 4 1 0.000036354 -0.000000000 -0.000058647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753647 RMS 0.000919429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017379 RMS 0.000807499 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 493 out of 501 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 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63073 R4 -0.02592 0.01411 0.04841 0.59868 A1 -0.00985 -0.00030 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12153 0.00188 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04830 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14040 0.57650 0.68247 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91328790D-06 EMin= 6.62383318D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829869 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.01509 -0.00057 0.00000 0.00000 -0.00000 17.01509 R2 15.94969 0.00023 0.00000 0.01605 0.01605 15.96574 R3 1.82511 -0.00202 0.00000 -0.00409 -0.00408 1.82103 R4 1.82103 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82483 -0.00012 0.00000 0.00004 0.00004 1.82486 A2 2.14842 0.00031 0.00000 -0.00939 -0.00938 2.13904 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.008292 0.001200 NO Predicted change in Energy=-4.455233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076880 0.000000 -4.380853 2 8 0 -0.226842 -0.000000 4.621898 3 1 0 0.544993 -0.000000 4.044936 4 1 0 -0.979277 0.000000 4.019856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.004000 0.000000 3 H 8.448706 0.963647 0.000000 4 H 8.449037 0.963645 1.524476 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5398027 0.4311737 0.4307433 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9736491514 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 off. Nuclear repulsion after empirical dispersion term = 29.9730699159 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003085 -0.000000 -0.000609 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69589950 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005778 0.000000000 0.000347110 2 8 0.000006836 0.000000000 -0.000347851 3 1 -0.000001310 -0.000000000 0.000000601 4 1 0.000000252 -0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347851 RMS 0.000141883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269029 RMS 0.000115521 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 493 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7106D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10653 -0.03334 0.63076 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00985 -0.00031 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12153 0.00189 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57658 0.68322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64525468D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.01509 -0.00027 -0.00000 0.00000 0.00000 17.01509 R2 15.96574 -0.00008 0.00001 -0.00002 -0.00001 15.96573 R3 1.82103 -0.00005 -0.00000 -0.00000 -0.00000 1.82103 R4 1.82103 -0.00000 -0.00000 -0.00000 -0.00000 1.82103 A1 1.82486 -0.00000 0.00000 0.00000 0.00000 1.82486 A2 2.13904 -0.00011 -0.00000 0.00001 0.00001 2.13905 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.489457D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.004 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4487 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5569 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5578 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847958 RMS(Int)= 0.00406940 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00406935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406935 Iteration 1 RMS(Cart)= 0.00191211 RMS(Int)= 0.00091823 Iteration 2 RMS(Cart)= 0.00043147 RMS(Int)= 0.00099526 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103178 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104085 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104293 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104341 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075180 0.000000 -4.389504 2 8 0 -0.224397 -0.000000 4.625261 3 1 0 0.543863 -0.000000 4.039977 4 1 0 -0.982292 0.000000 4.030105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.016000 0.000000 3 H 8.452181 0.965806 0.000000 4 H 8.468333 0.963647 1.526186 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6033303 0.4300252 0.4295962 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9356362431 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 off. Nuclear repulsion after empirical dispersion term = 29.9350570532 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003283 0.000000 -0.011371 Rot= 1.000000 0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69588718 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006356 0.000000000 0.000345532 2 8 0.001723710 -0.000000000 -0.001544437 3 1 -0.001753690 0.000000000 0.001257583 4 1 0.000036336 -0.000000000 -0.000058678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753690 RMS 0.000919130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017155 RMS 0.000807330 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 494 out of 501 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 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10653 -0.03334 0.63076 R4 -0.02592 0.01411 0.04840 0.59868 A1 -0.00985 -0.00031 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12153 0.00189 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14040 0.57651 0.68249 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91286791D-06 EMin= 6.62388488D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829862 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.03777 -0.00057 0.00000 0.00000 -0.00000 17.03777 R2 15.97231 0.00023 0.00000 0.01605 0.01605 15.98836 R3 1.82511 -0.00202 0.00000 -0.00409 -0.00408 1.82103 R4 1.82103 0.00001 0.00000 -0.00001 -0.00001 1.82102 A1 1.82486 -0.00012 0.00000 0.00004 0.00004 1.82490 A2 2.14852 0.00031 0.00000 -0.00939 -0.00938 2.13914 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.008292 0.001200 NO Predicted change in Energy=-4.455030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076729 0.000000 -4.389859 2 8 0 -0.226894 -0.000000 4.624890 3 1 0 0.544952 -0.000000 4.047945 4 1 0 -0.979337 0.000000 4.022862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.016000 0.000000 3 H 8.460675 0.963645 0.000000 4 H 8.461003 0.963644 1.524495 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5287885 0.4300187 0.4295906 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9455576584 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 off. Nuclear repulsion after empirical dispersion term = 29.9449784699 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003083 0.000000 -0.000609 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69589164 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005739 -0.000000000 0.000345407 2 8 0.000006828 -0.000000000 -0.000346157 3 1 -0.000001351 0.000000000 0.000000610 4 1 0.000000262 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346157 RMS 0.000141189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267709 RMS 0.000114954 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 494 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7103D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10653 -0.03334 0.63076 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00985 -0.00030 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00189 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57659 0.68322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64552684D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.03777 -0.00027 -0.00000 0.00000 0.00000 17.03777 R2 15.98836 -0.00008 0.00001 -0.00002 -0.00001 15.98835 R3 1.82103 -0.00005 -0.00000 -0.00000 -0.00000 1.82102 R4 1.82102 -0.00000 -0.00000 -0.00000 -0.00000 1.82102 A1 1.82490 -0.00000 0.00000 0.00000 0.00000 1.82490 A2 2.13914 -0.00011 -0.00000 0.00001 0.00001 2.13915 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.433621D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.016 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4607 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5591 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5638 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847989 RMS(Int)= 0.00406937 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00406932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406932 Iteration 1 RMS(Cart)= 0.00191215 RMS(Int)= 0.00091822 Iteration 2 RMS(Cart)= 0.00043147 RMS(Int)= 0.00099524 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103176 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104082 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104291 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104338 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075031 0.000000 -4.398511 2 8 0 -0.224448 0.000000 4.628253 3 1 0 0.543823 -0.000000 4.042985 4 1 0 -0.982351 0.000000 4.033111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.028000 0.000000 3 H 8.464150 0.965804 0.000000 4 H 8.480300 0.963645 1.526206 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5923680 0.4288749 0.4284481 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9076199736 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 off. Nuclear repulsion after empirical dispersion term = 29.9070408302 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003282 0.000000 -0.011371 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69587937 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006317 -0.000000000 0.000343830 2 8 0.001723732 -0.000000000 -0.001542657 3 1 -0.001753733 0.000000000 0.001257538 4 1 0.000036318 0.000000000 -0.000058712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753733 RMS 0.000918833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016931 RMS 0.000807161 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 495 out of 501 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 R4 A1 R1 0.04713 R2 -0.00561 0.02440 R3 0.10653 -0.03334 0.63076 R4 -0.02592 0.01411 0.04839 0.59868 A1 -0.00985 -0.00030 0.08591 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00189 -0.02403 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14040 0.57652 0.68248 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91251682D-06 EMin= 6.62415452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829818 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.06045 -0.00057 0.00000 0.00000 -0.00000 17.06045 R2 15.99493 0.00023 0.00000 0.01605 0.01605 16.01098 R3 1.82510 -0.00202 0.00000 -0.00409 -0.00408 1.82102 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82102 A1 1.82490 -0.00012 0.00000 0.00004 0.00004 1.82494 A2 2.14863 0.00032 0.00000 -0.00938 -0.00938 2.13925 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015058 0.001800 NO RMS Displacement 0.008292 0.001200 NO Predicted change in Energy=-4.454862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076577 0.000000 -4.398866 2 8 0 -0.226945 -0.000000 4.627882 3 1 0 0.544911 -0.000000 4.050954 4 1 0 -0.979397 0.000000 4.025868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.028000 0.000000 3 H 8.472644 0.963643 0.000000 4 H 8.472970 0.963642 1.524515 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5178248 0.4288684 0.4284426 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.9175418666 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 off. Nuclear repulsion after empirical dispersion term = 29.9169627247 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003082 -0.000000 -0.000609 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69588383 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005700 -0.000000000 0.000343705 2 8 0.000006817 -0.000000000 -0.000344462 3 1 -0.000001387 0.000000000 0.000000617 4 1 0.000000270 0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344462 RMS 0.000140496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266391 RMS 0.000114387 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 495 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7098D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63075 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57660 0.68320 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64599145D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.06045 -0.00027 -0.00000 0.00000 0.00000 17.06045 R2 16.01098 -0.00008 0.00001 -0.00002 -0.00001 16.01096 R3 1.82102 -0.00005 -0.00000 -0.00000 -0.00000 1.82102 R4 1.82102 -0.00000 -0.00000 -0.00000 -0.00000 1.82102 A1 1.82494 -0.00000 0.00000 0.00000 0.00000 1.82494 A2 2.13925 -0.00011 -0.00000 0.00001 0.00001 2.13926 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.379525D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.028 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4726 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5613 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5699 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848019 RMS(Int)= 0.00406934 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00406930 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406930 Iteration 1 RMS(Cart)= 0.00191220 RMS(Int)= 0.00091820 Iteration 2 RMS(Cart)= 0.00043147 RMS(Int)= 0.00099522 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103174 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104080 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104289 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104336 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074880 0.000000 -4.407517 2 8 0 -0.224497 -0.000000 4.631244 3 1 0 0.543782 -0.000000 4.045992 4 1 0 -0.982411 0.000000 4.036119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.040000 0.000000 3 H 8.476118 0.965802 0.000000 4 H 8.492267 0.963643 1.526225 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5814619 0.4277291 0.4273046 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8796790748 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 off. Nuclear repulsion after empirical dispersion term = 29.8790999776 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003281 -0.000000 -0.011371 Rot= 1.000000 -0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69587159 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006278 0.000000000 0.000342131 2 8 0.001723754 0.000000000 -0.001540882 3 1 -0.001753773 -0.000000000 0.001257499 4 1 0.000036297 -0.000000000 -0.000058748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753773 RMS 0.000918537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016707 RMS 0.000806994 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 496 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63075 R4 -0.02592 0.01411 0.04838 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12152 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00662 0.01218 0.14041 0.57653 0.68246 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91224115D-06 EMin= 6.62461616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829744 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.08312 -0.00057 0.00000 0.00000 -0.00000 17.08312 R2 16.01754 0.00023 0.00000 0.01604 0.01605 16.03359 R3 1.82510 -0.00202 0.00000 -0.00409 -0.00408 1.82102 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82102 A1 1.82494 -0.00012 0.00000 0.00004 0.00004 1.82498 A2 2.14873 0.00032 0.00000 -0.00938 -0.00938 2.13936 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015058 0.001800 NO RMS Displacement 0.008291 0.001200 NO Predicted change in Energy=-4.454732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076424 0.000000 -4.407872 2 8 0 -0.226995 -0.000000 4.630874 3 1 0 0.544870 -0.000000 4.053960 4 1 0 -0.979458 0.000000 4.028876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.040000 0.000000 3 H 8.484610 0.963641 0.000000 4 H 8.484938 0.963640 1.524534 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5069166 0.4277226 0.4272991 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8896014779 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 off. Nuclear repulsion after empirical dispersion term = 29.8890223821 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003080 0.000000 -0.000609 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69587605 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005662 0.000000000 0.000342006 2 8 0.000006801 0.000000000 -0.000342769 3 1 -0.000001416 -0.000000000 0.000000624 4 1 0.000000276 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342769 RMS 0.000139803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265074 RMS 0.000113822 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 496 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7091D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63072 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12150 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57660 0.68316 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64661452D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.08312 -0.00027 -0.00000 0.00000 0.00000 17.08312 R2 16.03359 -0.00008 0.00001 -0.00002 -0.00001 16.03358 R3 1.82102 -0.00005 -0.00000 -0.00000 -0.00000 1.82102 R4 1.82102 -0.00000 -0.00000 -0.00000 -0.00000 1.82102 A1 1.82498 -0.00000 0.00000 0.00000 0.00000 1.82498 A2 2.13936 -0.00011 -0.00000 0.00001 0.00001 2.13937 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.329038D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.04 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4846 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5634 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5762 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848049 RMS(Int)= 0.00406932 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00406927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406927 Iteration 1 RMS(Cart)= 0.00191224 RMS(Int)= 0.00091818 Iteration 2 RMS(Cart)= 0.00043148 RMS(Int)= 0.00099520 Iteration 3 RMS(Cart)= 0.00009739 RMS(Int)= 0.00103172 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104078 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104287 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104334 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074730 0.000000 -4.416524 2 8 0 -0.224547 -0.000000 4.634236 3 1 0 0.543741 -0.000000 4.048998 4 1 0 -0.982471 0.000000 4.039127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.052000 0.000000 3 H 8.488084 0.965800 0.000000 4 H 8.504236 0.963641 1.526244 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5706176 0.4265879 0.4261657 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8518132410 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 off. Nuclear repulsion after empirical dispersion term = 29.8512341894 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003280 0.000000 -0.011371 Rot= 1.000000 0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69586385 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006240 0.000000000 0.000340437 2 8 0.001723776 0.000000000 -0.001539117 3 1 -0.001753810 -0.000000000 0.001257466 4 1 0.000036275 -0.000000000 -0.000058786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753810 RMS 0.000918244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016484 RMS 0.000806827 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 497 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10652 -0.03334 0.63072 R4 -0.02592 0.01411 0.04837 0.59868 A1 -0.00985 -0.00030 0.08590 0.00478 0.15541 A2 -0.02351 0.02392 -0.12150 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04829 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57653 0.68243 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91204777D-06 EMin= 6.62523597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829650 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.10580 -0.00057 0.00000 0.00000 -0.00000 17.10580 R2 16.04015 0.00023 0.00000 0.01604 0.01605 16.05620 R3 1.82510 -0.00202 0.00000 -0.00409 -0.00408 1.82101 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82498 -0.00012 0.00000 0.00004 0.00004 1.82501 A2 2.14884 0.00032 0.00000 -0.00938 -0.00937 2.13947 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015056 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy=-4.454643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076272 0.000000 -4.416878 2 8 0 -0.227045 -0.000000 4.633866 3 1 0 0.544828 -0.000000 4.056966 4 1 0 -0.979519 0.000000 4.031885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.052000 0.000000 3 H 8.496576 0.963640 0.000000 4 H 8.496909 0.963638 1.524553 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4960681 0.4265815 0.4261602 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8617361916 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 off. Nuclear repulsion after empirical dispersion term = 29.8611571415 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003079 -0.000000 -0.000609 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69586832 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005624 0.000000000 0.000340312 2 8 0.000006780 0.000000000 -0.000341079 3 1 -0.000001436 -0.000000000 0.000000628 4 1 0.000000279 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341079 RMS 0.000139112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263762 RMS 0.000113258 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 497 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7083D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10651 -0.03334 0.63068 R4 -0.02592 0.01412 0.04835 0.59868 A1 -0.00985 -0.00030 0.08589 0.00478 0.15541 A2 -0.02350 0.02392 -0.12149 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57660 0.68312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64735776D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.10580 -0.00026 -0.00000 0.00000 0.00000 17.10580 R2 16.05620 -0.00008 0.00001 -0.00002 -0.00001 16.05619 R3 1.82101 -0.00005 -0.00000 -0.00000 -0.00000 1.82101 R4 1.82101 -0.00000 -0.00000 -0.00000 -0.00000 1.82101 A1 1.82501 -0.00000 0.00000 0.00000 0.00000 1.82502 A2 2.13947 -0.00011 -0.00000 0.00001 0.00001 2.13948 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.283558D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.052 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4966 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5656 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5825 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848078 RMS(Int)= 0.00406930 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00406925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406925 Iteration 1 RMS(Cart)= 0.00191229 RMS(Int)= 0.00091817 Iteration 2 RMS(Cart)= 0.00043149 RMS(Int)= 0.00099519 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103170 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104076 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104285 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104332 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074579 0.000000 -4.425530 2 8 0 -0.224595 -0.000000 4.637228 3 1 0 0.543700 -0.000000 4.052003 4 1 0 -0.982532 0.000000 4.042138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.064000 0.000000 3 H 8.500049 0.965798 0.000000 4 H 8.516207 0.963639 1.526264 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5598393 0.4254513 0.4250313 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8240221696 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 off. Nuclear repulsion after empirical dispersion term = 29.8234431632 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003279 0.000000 -0.011371 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69585615 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006203 0.000000000 0.000338750 2 8 0.001723796 0.000000000 -0.001537363 3 1 -0.001753843 -0.000000000 0.001257438 4 1 0.000036251 -0.000000000 -0.000058826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753843 RMS 0.000917952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016259 RMS 0.000806661 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 498 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02440 R3 0.10651 -0.03334 0.63068 R4 -0.02592 0.01412 0.04835 0.59868 A1 -0.00985 -0.00030 0.08589 0.00478 0.15541 A2 -0.02350 0.02392 -0.12149 0.00189 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57653 0.68238 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91193757D-06 EMin= 6.62597584D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829547 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.12848 -0.00057 0.00000 0.00000 -0.00000 17.12848 R2 16.06276 0.00023 0.00000 0.01604 0.01604 16.07881 R3 1.82509 -0.00202 0.00000 -0.00409 -0.00408 1.82101 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82502 -0.00013 0.00000 0.00003 0.00003 1.82505 A2 2.14895 0.00032 0.00000 -0.00938 -0.00937 2.13958 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015055 0.001800 NO RMS Displacement 0.008289 0.001200 NO Predicted change in Energy=-4.454595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.076119 0.000000 -4.425885 2 8 0 -0.227094 -0.000000 4.636858 3 1 0 0.544786 -0.000000 4.059969 4 1 0 -0.979581 0.000000 4.034896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.064000 0.000000 3 H 8.508539 0.963638 0.000000 4 H 8.508881 0.963636 1.524572 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4852825 0.4254449 0.4250258 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8339457048 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 off. Nuclear repulsion after empirical dispersion term = 29.8333666998 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003077 0.000000 -0.000608 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69586062 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005586 0.000000000 0.000338624 2 8 0.000006754 -0.000000000 -0.000339394 3 1 -0.000001447 0.000000000 0.000000630 4 1 0.000000280 0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339394 RMS 0.000138424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262454 RMS 0.000112697 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 498 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7074D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10650 -0.03334 0.63064 R4 -0.02593 0.01412 0.04834 0.59868 A1 -0.00985 -0.00030 0.08588 0.00477 0.15541 A2 -0.02350 0.02392 -0.12148 0.00190 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14041 0.57661 0.68307 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64818156D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.12848 -0.00026 -0.00000 0.00000 0.00000 17.12848 R2 16.07881 -0.00008 0.00001 -0.00002 -0.00001 16.07879 R3 1.82101 -0.00005 -0.00000 -0.00000 -0.00000 1.82101 R4 1.82101 -0.00000 -0.00000 -0.00000 -0.00000 1.82101 A1 1.82505 -0.00000 0.00000 0.00000 0.00000 1.82505 A2 2.13958 -0.00011 -0.00000 0.00001 0.00001 2.13959 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.243947D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.064 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5085 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5677 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5889 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848108 RMS(Int)= 0.00406928 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00406923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406923 Iteration 1 RMS(Cart)= 0.00191234 RMS(Int)= 0.00091815 Iteration 2 RMS(Cart)= 0.00043149 RMS(Int)= 0.00099517 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103168 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104075 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104283 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104330 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074428 0.000000 -4.434537 2 8 0 -0.224643 -0.000000 4.640220 3 1 0 0.543658 -0.000000 4.055005 4 1 0 -0.982593 0.000000 4.045149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.076000 0.000000 3 H 8.512012 0.965796 0.000000 4 H 8.528179 0.963638 1.526283 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5491301 0.4243192 0.4239014 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.7963055637 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 off. Nuclear repulsion after empirical dispersion term = 29.7957266021 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003278 -0.000000 -0.011371 Rot= 1.000000 -0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69584849 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006166 0.000000000 0.000337072 2 8 0.001723815 -0.000000000 -0.001535621 3 1 -0.001753871 0.000000000 0.001257417 4 1 0.000036223 -0.000000000 -0.000058868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753871 RMS 0.000917663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016034 RMS 0.000806496 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 499 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10650 -0.03334 0.63064 R4 -0.02593 0.01412 0.04834 0.59868 A1 -0.00985 -0.00030 0.08588 0.00477 0.15541 A2 -0.02350 0.02392 -0.12148 0.00190 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57653 0.68233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91190420D-06 EMin= 6.62679633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829442 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.15115 -0.00057 0.00000 0.00000 -0.00000 17.15115 R2 16.08537 0.00023 0.00000 0.01604 0.01604 16.10141 R3 1.82509 -0.00202 0.00000 -0.00409 -0.00408 1.82101 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82505 -0.00013 0.00000 0.00003 0.00003 1.82509 A2 2.14907 0.00032 0.00000 -0.00938 -0.00937 2.13969 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015053 0.001800 NO RMS Displacement 0.008288 0.001200 NO Predicted change in Energy=-4.454586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075965 0.000000 -4.434891 2 8 0 -0.227142 -0.000000 4.639850 3 1 0 0.544743 -0.000000 4.062971 4 1 0 -0.979643 0.000000 4.037908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.076000 0.000000 3 H 8.520501 0.963636 0.000000 4 H 8.520854 0.963634 1.524591 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4745614 0.4243128 0.4238960 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.8062297116 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 off. Nuclear repulsion after empirical dispersion term = 29.8056507514 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003075 -0.000000 -0.000608 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69585296 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005550 0.000000000 0.000336946 2 8 0.000006722 0.000000000 -0.000337715 3 1 -0.000001450 -0.000000000 0.000000630 4 1 0.000000278 -0.000000000 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337715 RMS 0.000137738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261154 RMS 0.000112138 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 499 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7065D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10650 -0.03334 0.63059 R4 -0.02593 0.01412 0.04832 0.59868 A1 -0.00985 -0.00030 0.08587 0.00477 0.15541 A2 -0.02350 0.02392 -0.12146 0.00190 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57661 0.68301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64904696D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.15115 -0.00026 -0.00000 0.00000 0.00000 17.15115 R2 16.10141 -0.00008 0.00001 -0.00002 -0.00001 16.10140 R3 1.82101 -0.00005 -0.00000 -0.00000 -0.00000 1.82101 R4 1.82101 -0.00000 -0.00000 -0.00000 -0.00000 1.82101 A1 1.82509 -0.00000 0.00000 0.00000 0.00000 1.82509 A2 2.13969 -0.00011 -0.00000 0.00001 0.00001 2.13971 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.210560D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.076 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5205 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5698 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5955 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848137 RMS(Int)= 0.00406926 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00406921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406921 Iteration 1 RMS(Cart)= 0.00191239 RMS(Int)= 0.00091814 Iteration 2 RMS(Cart)= 0.00043150 RMS(Int)= 0.00099516 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103167 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104073 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104282 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104329 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074277 0.000000 -4.443543 2 8 0 -0.224690 -0.000000 4.643212 3 1 0 0.543615 -0.000000 4.058007 4 1 0 -0.982655 0.000000 4.048162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.088000 0.000000 3 H 8.523974 0.965794 0.000000 4 H 8.540153 0.963636 1.526302 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5384903 0.4231916 0.4227761 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.7686631058 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 off. Nuclear repulsion after empirical dispersion term = 29.7680841884 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003277 0.000000 -0.011372 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69584087 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006131 0.000000000 0.000335404 2 8 0.001723832 0.000000000 -0.001533895 3 1 -0.001753895 -0.000000000 0.001257402 4 1 0.000036194 -0.000000000 -0.000058910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753895 RMS 0.000917376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015810 RMS 0.000806333 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 500 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10650 -0.03334 0.63059 R4 -0.02593 0.01412 0.04832 0.59868 A1 -0.00985 -0.00030 0.08587 0.00477 0.15541 A2 -0.02350 0.02392 -0.12146 0.00190 -0.02402 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04828 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57654 0.68228 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91195241D-06 EMin= 6.62765860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829346 RMS(Int)= 0.00004198 Iteration 2 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.17383 -0.00056 0.00000 0.00000 -0.00000 17.17383 R2 16.10798 0.00023 0.00000 0.01603 0.01604 16.12402 R3 1.82509 -0.00202 0.00000 -0.00409 -0.00408 1.82100 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82100 A1 1.82509 -0.00013 0.00000 0.00003 0.00003 1.82512 A2 2.14918 0.00032 0.00000 -0.00938 -0.00937 2.13981 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015052 0.001800 NO RMS Displacement 0.008287 0.001200 NO Predicted change in Energy=-4.454618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075812 0.000000 -4.443897 2 8 0 -0.227189 -0.000000 4.642842 3 1 0 0.544699 -0.000000 4.065972 4 1 0 -0.979705 0.000000 4.040921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.088000 0.000000 3 H 8.532462 0.963634 0.000000 4 H 8.532829 0.963633 1.524610 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4639063 0.4231853 0.4227706 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.7785879042 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 off. Nuclear repulsion after empirical dispersion term = 29.7780089882 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003073 0.000000 -0.000608 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69584533 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005514 -0.000000000 0.000335278 2 8 0.000006685 -0.000000000 -0.000336045 3 1 -0.000001445 0.000000000 0.000000629 4 1 0.000000273 0.000000000 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336045 RMS 0.000137057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259862 RMS 0.000111583 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 500 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7056D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10649 -0.03335 0.63054 R4 -0.02593 0.01412 0.04831 0.59868 A1 -0.00985 -0.00030 0.08586 0.00477 0.15541 A2 -0.02350 0.02392 -0.12145 0.00190 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57661 0.68296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.64991842D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.17383 -0.00026 -0.00000 0.00000 0.00000 17.17383 R2 16.12402 -0.00008 0.00001 -0.00002 -0.00001 16.12400 R3 1.82100 -0.00005 -0.00000 -0.00000 -0.00000 1.82100 R4 1.82100 -0.00000 -0.00000 -0.00000 -0.00000 1.82100 A1 1.82512 -0.00000 0.00000 0.00000 0.00000 1.82513 A2 2.13981 -0.00011 -0.00000 0.00001 0.00001 2.13982 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.183170D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.088 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5325 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5719 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6021 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848166 RMS(Int)= 0.00406924 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00406920 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00406920 Iteration 1 RMS(Cart)= 0.00191244 RMS(Int)= 0.00091813 Iteration 2 RMS(Cart)= 0.00043151 RMS(Int)= 0.00099514 Iteration 3 RMS(Cart)= 0.00009740 RMS(Int)= 0.00103166 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00104072 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.00104280 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00104328 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00104338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.074125 0.000000 -4.452549 2 8 0 -0.224737 0.000000 4.646204 3 1 0 0.543572 -0.000000 4.061007 4 1 0 -0.982717 0.000000 4.051177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.100000 0.000000 3 H 8.535935 0.965793 0.000000 4 H 8.552128 0.963634 1.526320 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5279229 0.4220685 0.4216552 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.7410945259 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 off. Nuclear repulsion after empirical dispersion term = 29.7405156523 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= 0.003276 0.000000 -0.011372 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69583328 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006096 -0.000000000 0.000333748 2 8 0.001723848 -0.000000000 -0.001532182 3 1 -0.001753913 0.000000000 0.001257390 4 1 0.000036161 0.000000000 -0.000058956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753913 RMS 0.000917092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015583 RMS 0.000806169 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 501 out of 501 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 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10649 -0.03335 0.63054 R4 -0.02593 0.01412 0.04831 0.59868 A1 -0.00985 -0.00030 0.08586 0.00477 0.15541 A2 -0.02350 0.02392 -0.12145 0.00190 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 0 Eigenvalues --- 0.00663 0.01218 0.14041 0.57654 0.68222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91205216D-06 EMin= 6.62852723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829263 RMS(Int)= 0.00004198 Iteration 2 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.19651 -0.00056 0.00000 0.00000 -0.00000 17.19651 R2 16.13058 0.00023 0.00000 0.01603 0.01604 16.14662 R3 1.82508 -0.00202 0.00000 -0.00409 -0.00408 1.82100 R4 1.82100 0.00001 0.00000 -0.00001 -0.00001 1.82100 A1 1.82513 -0.00013 0.00000 0.00003 0.00003 1.82516 A2 2.14930 0.00032 0.00000 -0.00938 -0.00937 2.13993 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.015051 0.001800 NO RMS Displacement 0.008286 0.001200 NO Predicted change in Energy=-4.454675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075658 0.000000 -4.452903 2 8 0 -0.227237 -0.000000 4.645834 3 1 0 0.544655 -0.000000 4.068971 4 1 0 -0.979768 0.000000 4.043936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.100000 0.000000 3 H 8.544422 0.963632 0.000000 4 H 8.544805 0.963631 1.524629 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4533167 0.4220622 0.4216497 Standard basis: 6-311+G(2d,p) (5D, 7F) 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 29.7510199767 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 off. Nuclear repulsion after empirical dispersion term = 29.7504411046 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.02D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395392/Gau-1160529.chk" B after Tr= -0.003072 -0.000000 -0.000608 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23912657. 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) = -2650.69583775 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000005478 0.000000000 0.000333623 2 8 0.000006644 0.000000000 -0.000334385 3 1 -0.000001433 -0.000000000 0.000000626 4 1 0.000000267 -0.000000000 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334385 RMS 0.000136380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258579 RMS 0.000111033 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 501 out of 501 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7049D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04712 R2 -0.00561 0.02441 R3 0.10648 -0.03335 0.63049 R4 -0.02593 0.01413 0.04830 0.59868 A1 -0.00986 -0.00030 0.08585 0.00477 0.15541 A2 -0.02350 0.02392 -0.12144 0.00191 -0.02401 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.04827 D1 0.00000 0.01218 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01218 0.14042 0.57661 0.68291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.65076336D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.19651 -0.00026 -0.00000 0.00000 0.00000 17.19651 R2 16.14662 -0.00007 0.00000 -0.00002 -0.00001 16.14660 R3 1.82100 -0.00005 -0.00000 -0.00000 -0.00000 1.82100 R4 1.82100 -0.00000 -0.00000 -0.00000 -0.00000 1.82100 A1 1.82516 -0.00000 0.00000 0.00000 0.00000 1.82516 A2 2.13993 -0.00011 -0.00000 0.00001 0.00001 2.13994 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.161400D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.1 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5444 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.574 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6088 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -2650.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.713218 -0.713415 -0.713597 -0.713764 -0.713916 R1 3.100000 3.112000 3.124000 3.136000 3.148000 R2 2.155957 2.167697 2.177906 2.189362 2.200459 R3 0.987202 0.986932 0.987236 0.987029 0.987058 R4 0.962435 0.962436 0.962156 0.962350 0.962419 A1 100.748757 100.783424 100.857483 100.863211 100.882225 A2 159.504613 159.646453 160.022964 160.221542 160.452730 D1 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 Eigenvalues -- -0.714055 -0.714180 -0.714293 -0.714394 -0.714483 R1 3.160000 3.172000 3.184000 3.196000 3.208000 R2 2.211695 2.223070 2.234589 2.246243 2.258017 R3 0.987063 0.987045 0.987004 0.986942 0.986859 R4 0.962442 0.962461 0.962480 0.962499 0.962518 A1 100.906295 100.929044 100.949423 100.967647 100.984034 A2 160.657371 160.833789 160.980528 161.099192 161.192518 D1 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 Eigenvalues -- -0.714562 -0.714630 -0.714689 -0.714738 -0.714778 R1 3.220000 3.232000 3.244000 3.256000 3.268000 R2 2.269893 2.281851 2.293871 2.305934 2.318025 R3 0.986759 0.986646 0.986523 0.986394 0.986262 R4 0.962537 0.962555 0.962574 0.962592 0.962610 A1 100.998929 101.012700 101.025706 101.038272 101.050666 A2 161.264076 161.317915 161.358180 161.388743 161.412926 D1 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 Eigenvalues -- -0.714809 -0.714832 -0.714847 -0.714855 -0.714854 R1 3.280000 3.292000 3.304000 3.316000 3.328000 R2 2.330131 2.342245 2.354363 2.366487 2.378626 R3 0.986129 0.985996 0.985863 0.985729 0.985594 R4 0.962628 0.962645 0.962661 0.962678 0.962693 A1 101.063092 101.075686 101.088508 101.101526 101.114622 A2 161.433324 161.451686 161.468775 161.484170 161.496335 D1 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 Eigenvalues -- -0.714847 -0.714833 -0.714812 -0.714786 -0.714753 R1 3.340000 3.352000 3.363999 3.375999 3.387999 R2 2.390790 2.402994 2.415248 2.427562 2.439939 R3 0.985454 0.985306 0.985149 0.984983 0.984805 R4 0.962709 0.962724 0.962739 0.962754 0.962769 A1 101.127611 101.140288 101.152465 101.164015 101.174890 A2 161.502907 161.501192 161.488723 161.463730 161.425455 D1 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 Eigenvalues -- -0.714716 -0.714673 -0.714626 -0.714575 -0.714519 R1 3.400000 3.412000 3.424000 3.436000 3.448000 R2 2.452377 2.464870 2.477406 2.489972 2.502554 R3 0.984618 0.984422 0.984220 0.984015 0.983809 R4 0.962784 0.962799 0.962814 0.962829 0.962844 A1 101.185128 101.194839 101.204209 101.213438 101.222743 A2 161.374285 161.311631 161.239816 161.161700 161.080325 D1 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 Eigenvalues -- -0.714460 -0.714397 -0.714330 -0.714260 -0.714187 R1 3.460000 3.472000 3.484000 3.496000 3.508000 R2 2.515138 2.527711 2.540267 2.552803 2.565321 R3 0.983605 0.983405 0.983209 0.983019 0.982832 R4 0.962858 0.962873 0.962886 0.962900 0.962913 A1 101.232317 101.242310 101.252810 101.263832 101.275309 A2 160.998567 160.918793 160.842572 160.770449 160.701855 D1 0.000000 0.000000 0.000000 0.000000 0.000000 36 37 38 39 40 Eigenvalues -- -0.714110 -0.714030 -0.713948 -0.713862 -0.713774 R1 3.520000 3.532000 3.544000 3.556000 3.568000 R2 2.577830 2.590340 2.602865 2.615418 2.628013 R3 0.982649 0.982468 0.982285 0.982100 0.981911 R4 0.962925 0.962937 0.962949 0.962961 0.962973 A1 101.287109 101.299051 101.310938 101.322576 101.333806 A2 160.635204 160.568153 160.497952 160.421830 160.337343 D1 0.000000 0.000000 0.000000 0.000000 0.000000 41 42 43 44 45 Eigenvalues -- -0.713684 -0.713592 -0.713498 -0.713402 -0.713305 R1 3.580000 3.592000 3.604000 3.616000 3.628000 R2 2.640659 2.653360 2.666117 2.678926 2.691777 R3 0.981717 0.981518 0.981314 0.981106 0.980896 R4 0.962986 0.962999 0.963012 0.963025 0.963039 A1 101.344512 101.354644 101.364217 101.373315 101.382080 A2 160.242677 160.136871 160.019956 159.892980 159.757914 D1 0.000000 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 Eigenvalues -- -0.713206 -0.713106 -0.713005 -0.712903 -0.712800 R1 3.640000 3.652000 3.664000 3.676000 3.688000 R2 2.704657 2.717551 2.730444 2.743321 2.756170 R3 0.980685 0.980475 0.980269 0.980068 0.979872 R4 0.963053 0.963066 0.963080 0.963093 0.963106 A1 101.390698 101.399371 101.408302 101.417662 101.427576 A2 159.617440 159.474648 159.332673 159.194341 159.061864 D1 0.000000 0.000000 0.000000 0.000000 0.000000 51 52 53 54 55 Eigenvalues -- -0.712696 -0.712591 -0.712485 -0.712378 -0.712271 R1 3.700000 3.712000 3.724000 3.736000 3.748000 R2 2.768985 2.781762 2.794504 2.807219 2.819919 R3 0.979683 0.979500 0.979322 0.979149 0.978980 R4 0.963118 0.963130 0.963141 0.963151 0.963161 A1 101.438111 101.449268 101.460983 101.473137 101.485567 A2 158.936624 158.819033 158.708487 158.603420 158.501499 D1 0.000000 0.000000 0.000000 0.000000 0.000000 56 57 58 59 60 Eigenvalues -- -0.712162 -0.712053 -0.711943 -0.711832 -0.711721 R1 3.760000 3.772000 3.784000 3.796000 3.808000 R2 2.832619 2.845333 2.858078 2.870865 2.883704 R3 0.978812 0.978645 0.978476 0.978306 0.978132 R4 0.963170 0.963180 0.963190 0.963200 0.963210 A1 101.498089 101.510519 101.522694 101.534481 101.545793 A2 158.399908 158.295690 158.186066 158.068699 157.941902 D1 0.000000 0.000000 0.000000 0.000000 0.000000 61 62 63 64 65 Eigenvalues -- -0.711610 -0.711499 -0.711388 -0.711276 -0.711165 R1 3.820000 3.831999 3.843999 3.855999 3.867999 R2 2.896602 2.909557 2.922568 2.935625 2.948715 R3 0.977956 0.977778 0.977597 0.977415 0.977234 R4 0.963221 0.963232 0.963243 0.963255 0.963268 A1 101.556590 101.566886 101.576746 101.586280 101.595637 A2 157.804773 157.657286 157.500313 157.335578 157.165524 D1 0.000000 0.000000 0.000000 0.000000 0.000000 66 67 68 69 70 Eigenvalues -- -0.711054 -0.710943 -0.710832 -0.710721 -0.710611 R1 3.879999 3.891999 3.903999 3.915999 3.927999 R2 2.961823 2.974933 2.988027 3.001094 3.014125 R3 0.977055 0.976879 0.976707 0.976540 0.976379 R4 0.963280 0.963292 0.963304 0.963316 0.963327 A1 101.604985 101.614492 101.624305 101.634532 101.645228 A2 156.993074 156.821299 156.653047 156.490587 156.335355 D1 0.000000 0.000000 0.000000 0.000000 0.000000 71 72 73 74 75 Eigenvalues -- -0.710501 -0.710391 -0.710281 -0.710171 -0.710062 R1 3.939999 3.951999 3.963999 3.975999 3.987999 R2 3.027115 3.040068 3.052989 3.065887 3.078776 R3 0.976222 0.976071 0.975923 0.975779 0.975638 R4 0.963337 0.963347 0.963356 0.963365 0.963374 A1 101.656400 101.668004 101.679962 101.692163 101.704479 A2 156.187856 156.047686 155.913668 155.783995 155.656402 D1 0.000000 0.000000 0.000000 0.000000 0.000000 76 77 78 79 80 Eigenvalues -- -0.709952 -0.709843 -0.709734 -0.709626 -0.709517 R1 3.999999 4.011999 4.023999 4.035999 4.047999 R2 3.091671 3.104586 3.117537 3.130538 3.143598 R3 0.975497 0.975358 0.975218 0.975077 0.974934 R4 0.963382 0.963390 0.963399 0.963408 0.963417 A1 101.716774 101.728914 101.740776 101.752259 101.763295 A2 155.528356 155.397238 155.260541 155.116073 154.962141 D1 0.000000 0.000000 0.000000 0.000000 0.000000 81 82 83 84 85 Eigenvalues -- -0.709410 -0.709303 -0.709196 -0.709090 -0.708985 R1 4.059999 4.072000 4.084000 4.096000 4.108000 R2 3.156725 3.169922 3.183184 3.196505 3.209871 R3 0.974790 0.974645 0.974498 0.974351 0.974205 R4 0.963427 0.963438 0.963449 0.963460 0.963472 A1 101.773852 101.783940 101.793597 101.802965 101.812126 A2 154.797731 154.622656 154.437756 154.244211 154.044519 D1 0.000000 0.000000 0.000000 0.000000 0.000000 86 87 88 89 90 Eigenvalues -- -0.708880 -0.708776 -0.708672 -0.708570 -0.708468 R1 4.120000 4.132000 4.144000 4.156000 4.168000 R2 3.223265 3.236667 3.250061 3.263431 3.276767 R3 0.974060 0.973917 0.973777 0.973641 0.973509 R4 0.963484 0.963497 0.963509 0.963520 0.963531 A1 101.821237 101.830439 101.839852 101.849566 101.859630 A2 153.841632 153.638619 153.438337 153.243115 153.054503 D1 0.000000 0.000000 0.000000 0.000000 0.000000 91 92 93 94 95 Eigenvalues -- -0.708366 -0.708265 -0.708165 -0.708065 -0.707966 R1 4.180000 4.192000 4.204000 4.216000 4.228000 R2 3.290063 3.303322 3.316547 3.329749 3.342941 R3 0.973380 0.973255 0.973133 0.973014 0.972897 R4 0.963541 0.963551 0.963560 0.963569 0.963578 A1 101.870049 101.880793 101.891802 101.902994 101.914279 A2 152.873155 152.698837 152.530562 152.366725 152.205365 D1 0.000000 0.000000 -0.000001 0.000000 0.000000 96 97 98 99 100 Eigenvalues -- -0.707868 -0.707770 -0.707673 -0.707576 -0.707480 R1 4.240000 4.252000 4.264000 4.276000 4.288000 R2 3.356136 3.369349 3.382595 3.395888 3.409241 R3 0.972782 0.972667 0.972553 0.972439 0.972325 R4 0.963586 0.963594 0.963603 0.963611 0.963620 A1 101.925559 101.936741 101.947731 101.958451 101.968833 A2 152.044316 151.881351 151.714272 151.540999 151.359732 D1 0.000000 0.000001 0.000001 0.000002 0.000001 101 102 103 104 105 Eigenvalues -- -0.707385 -0.707290 -0.707196 -0.707103 -0.707010 R1 4.300000 4.312000 4.324000 4.336000 4.348000 R2 3.422665 3.436168 3.449754 3.463423 3.477169 R3 0.972210 0.972094 0.971977 0.971860 0.971743 R4 0.963630 0.963640 0.963651 0.963663 0.963675 A1 101.978829 101.988421 101.997611 102.006435 102.014952 A2 151.168981 150.967766 150.755703 150.533079 150.300873 D1 -0.000001 -0.000002 -0.000001 0.000001 0.000002 106 107 108 109 110 Eigenvalues -- -0.706919 -0.706828 -0.706738 -0.706649 -0.706560 R1 4.360000 4.372000 4.384000 4.396000 4.408000 R2 3.490982 3.504850 3.518754 3.532677 3.546601 R3 0.971626 0.971510 0.971395 0.971282 0.971171 R4 0.963688 0.963701 0.963714 0.963727 0.963740 A1 102.023242 102.031400 102.039529 102.047723 102.056067 A2 150.060699 149.814694 149.565344 149.315249 149.066860 D1 0.000001 0.000000 0.000000 0.000000 0.000000 111 112 113 114 115 Eigenvalues -- -0.706473 -0.706386 -0.706299 -0.706214 -0.706129 R1 4.420000 4.432000 4.444000 4.456000 4.468000 R2 3.560511 3.574397 3.588253 3.602079 3.615881 R3 0.971062 0.970956 0.970853 0.970752 0.970653 R4 0.963753 0.963766 0.963777 0.963789 0.963800 A1 102.064619 102.073410 102.082441 102.091687 102.101097 A2 148.822224 148.582761 148.349125 148.121148 147.897895 D1 -0.000001 -0.000002 0.000000 0.000001 0.000002 116 117 118 119 120 Eigenvalues -- -0.706045 -0.705962 -0.705879 -0.705797 -0.705716 R1 4.480000 4.492000 4.504000 4.516000 4.528000 R2 3.629671 3.643464 3.657277 3.671129 3.685038 R3 0.970555 0.970459 0.970364 0.970269 0.970175 R4 0.963810 0.963820 0.963830 0.963841 0.963851 A1 102.110604 102.120134 102.129607 102.138951 102.148103 A2 147.677776 147.458732 147.238434 147.014497 146.784672 D1 0.000002 0.000002 0.000002 0.000000 -0.000002 121 122 123 124 125 Eigenvalues -- -0.705635 -0.705555 -0.705476 -0.705397 -0.705320 R1 4.540000 4.552000 4.564000 4.576000 4.588000 R2 3.699020 3.713089 3.727256 3.741529 3.755914 R3 0.970081 0.969986 0.969892 0.969797 0.969701 R4 0.963862 0.963873 0.963886 0.963898 0.963912 A1 102.157011 102.165638 102.173961 102.181969 102.189667 A2 146.546994 146.299864 146.042082 145.772861 145.491804 D1 -0.000002 -0.000003 -0.000003 -0.000002 0.000000 126 127 128 129 130 Eigenvalues -- -0.705243 -0.705166 -0.705091 -0.705016 -0.704942 R1 4.600000 4.612000 4.624000 4.636000 4.648000 R2 3.770412 3.785022 3.799741 3.814559 3.829466 R3 0.969606 0.969510 0.969414 0.969319 0.969224 R4 0.963926 0.963941 0.963957 0.963974 0.963990 A1 102.197072 102.204215 102.211140 102.217901 102.224561 A2 145.198935 144.894671 144.579830 144.255625 143.923630 D1 0.000002 0.000002 0.000000 0.000000 0.000000 131 132 133 134 135 Eigenvalues -- -0.704869 -0.704796 -0.704724 -0.704653 -0.704583 R1 4.660000 4.672000 4.684000 4.696000 4.708000 R2 3.844448 3.859489 3.874571 3.889679 3.904797 R3 0.969131 0.969038 0.968947 0.968858 0.968770 R4 0.964008 0.964025 0.964043 0.964061 0.964078 A1 102.231187 102.237843 102.244589 102.251471 102.258509 A2 143.585711 143.243913 142.900311 142.556855 142.215228 D1 0.000000 0.000000 0.000001 0.000001 0.000000 136 137 138 139 140 Eigenvalues -- -0.704513 -0.704444 -0.704375 -0.704307 -0.704240 R1 4.720000 4.732000 4.744000 4.756000 4.768000 R2 3.919916 3.935032 3.950144 3.965257 3.980384 R3 0.968684 0.968599 0.968515 0.968433 0.968351 R4 0.964095 0.964112 0.964128 0.964144 0.964160 A1 102.265754 102.273167 102.280740 102.288444 102.296234 A2 141.876414 141.540947 141.208762 140.879148 140.550799 D1 0.000001 0.000001 0.000000 -0.000001 -0.000002 141 142 143 144 145 Eigenvalues -- -0.704174 -0.704108 -0.704042 -0.703978 -0.703914 R1 4.780000 4.792000 4.804000 4.816000 4.828000 R2 3.995541 4.010748 4.026029 4.041411 4.056919 R3 0.968270 0.968190 0.968109 0.968029 0.967948 R4 0.964176 0.964191 0.964207 0.964223 0.964239 A1 102.304060 102.311868 102.319608 102.327233 102.334704 A2 140.221883 139.890164 139.553143 139.208225 138.852875 D1 -0.000001 -0.000001 0.000001 0.000001 0.000000 146 147 148 149 150 Eigenvalues -- -0.703850 -0.703787 -0.703725 -0.703664 -0.703603 R1 4.840000 4.852000 4.864000 4.876000 4.888000 R2 4.072578 4.088409 4.104434 4.120667 4.137122 R3 0.967866 0.967784 0.967702 0.967619 0.967535 R4 0.964257 0.964275 0.964294 0.964315 0.964337 A1 102.341993 102.349085 102.355970 102.362653 102.369143 A2 138.484761 138.101866 137.702552 137.285584 136.850119 D1 0.000000 0.000000 0.000000 0.000000 0.000000 151 152 153 154 155 Eigenvalues -- -0.703542 -0.703483 -0.703424 -0.703365 -0.703308 R1 4.900000 4.912000 4.924000 4.936000 4.948000 R2 4.153810 4.170736 4.187907 4.205322 4.222980 R3 0.967451 0.967366 0.967281 0.967195 0.967110 R4 0.964360 0.964384 0.964410 0.964437 0.964465 A1 102.375456 102.381618 102.387659 102.393624 102.399568 A2 136.395660 135.922028 135.429340 134.918040 134.388942 D1 0.000000 0.000000 0.000000 -0.000001 0.000000 156 157 158 159 160 Eigenvalues -- -0.703250 -0.703194 -0.703138 -0.703082 -0.703027 R1 4.960000 4.972000 4.984000 4.996000 5.008000 R2 4.240872 4.258985 4.277301 4.295793 4.314436 R3 0.967025 0.966940 0.966857 0.966775 0.966694 R4 0.964495 0.964525 0.964557 0.964590 0.964623 A1 102.405558 102.411675 102.418009 102.424642 102.431637 A2 133.843281 133.282781 132.709702 132.126687 131.536492 D1 0.000001 0.000001 0.000000 0.000000 0.000000 161 162 163 164 165 Eigenvalues -- -0.702972 -0.702918 -0.702865 -0.702812 -0.702759 R1 5.020000 5.032000 5.044000 5.056000 5.068000 R2 4.333202 4.352072 4.371033 4.390084 4.409236 R3 0.966615 0.966536 0.966458 0.966380 0.966301 R4 0.964656 0.964690 0.964723 0.964757 0.964790 A1 102.439034 102.446840 102.455039 102.463599 102.472488 A2 130.941656 130.344144 129.745086 129.144641 128.542018 D1 0.000000 0.000000 0.000000 0.000001 0.000000 166 167 168 169 170 Eigenvalues -- -0.702707 -0.702655 -0.702604 -0.702554 -0.702503 R1 5.080000 5.092000 5.104000 5.116000 5.128000 R2 4.428507 4.447928 4.467537 4.487373 4.507466 R3 0.966221 0.966140 0.966057 0.965972 0.965887 R4 0.964823 0.964856 0.964889 0.964922 0.964957 A1 102.481676 102.491149 102.500915 102.511021 102.521576 A2 127.935549 127.322785 126.700723 126.066324 125.417375 D1 0.000000 0.000000 0.000000 0.000000 0.000000 171 172 173 174 175 Eigenvalues -- -0.702454 -0.702405 -0.702356 -0.702308 -0.702260 R1 5.140000 5.152000 5.164000 5.176000 5.188000 R2 4.527829 4.548455 4.569325 4.590398 4.611619 R3 0.965803 0.965722 0.965643 0.965568 0.965498 R4 0.964993 0.965030 0.965069 0.965108 0.965148 A1 102.532723 102.544576 102.557203 102.570646 102.584932 A2 124.753212 124.074606 123.383554 122.683378 121.978630 D1 0.000000 -0.000001 0.000000 0.000000 0.000000 176 177 178 179 180 Eigenvalues -- -0.702212 -0.702165 -0.702118 -0.702072 -0.702026 R1 5.200000 5.212000 5.224000 5.236000 5.248000 R2 4.632916 4.654200 4.675360 4.696259 4.716763 R3 0.965433 0.965374 0.965322 0.965279 0.965244 R4 0.965188 0.965229 0.965268 0.965306 0.965342 A1 102.600065 102.616029 102.632815 102.650401 102.668656 A2 121.274885 120.578727 119.898260 119.243105 118.622609 D1 0.000000 0.000000 0.000000 0.000001 0.000001 181 182 183 184 185 Eigenvalues -- -0.701980 -0.701934 -0.701889 -0.701844 -0.701799 R1 5.260000 5.272000 5.284000 5.296000 5.308000 R2 4.736732 4.756044 4.774592 4.792284 4.809040 R3 0.965217 0.965195 0.965175 0.965156 0.965137 R4 0.965374 0.965403 0.965427 0.965445 0.965458 A1 102.687424 102.706482 102.725560 102.744425 102.762882 A2 118.046125 117.521871 117.056522 116.655857 116.324685 D1 0.000000 0.000001 0.000000 -0.000001 -0.000001 186 187 188 189 190 Eigenvalues -- -0.701755 -0.701711 -0.701667 -0.701624 -0.701581 R1 5.320000 5.332000 5.344000 5.356000 5.368000 R2 4.824800 4.839522 4.853185 4.865786 4.877344 R3 0.965116 0.965093 0.965070 0.965046 0.965022 R4 0.965465 0.965466 0.965460 0.965449 0.965431 A1 102.780745 102.797860 102.814110 102.829479 102.843900 A2 116.066523 115.883633 115.777062 115.746563 115.790751 D1 -0.000001 0.000001 0.000001 -0.000001 -0.000001 191 192 193 194 195 Eigenvalues -- -0.701539 -0.701497 -0.701455 -0.701413 -0.701372 R1 5.380000 5.392000 5.404000 5.416000 5.428000 R2 4.887894 4.897492 4.906213 4.914140 4.921376 R3 0.965000 0.964981 0.964967 0.964957 0.964952 R4 0.965409 0.965381 0.965349 0.965313 0.965274 A1 102.857449 102.870200 102.882278 102.893779 102.904872 A2 115.907015 116.091543 116.339418 116.644960 117.001449 D1 -0.000001 0.000000 0.000000 0.000000 0.000000 196 197 198 199 200 Eigenvalues -- -0.701332 -0.701291 -0.701251 -0.701211 -0.701172 R1 5.440000 5.452000 5.464000 5.476000 5.488000 R2 4.928035 4.934247 4.940155 4.945919 4.951705 R3 0.964952 0.964957 0.964965 0.964977 0.964991 R4 0.965232 0.965188 0.965143 0.965097 0.965052 A1 102.915662 102.926188 102.936565 102.946856 102.957138 A2 117.401011 117.834895 118.293009 118.764065 119.235949 D1 -0.000001 0.000000 0.000000 0.000000 0.000001 201 202 203 204 205 Eigenvalues -- -0.701132 -0.701093 -0.701054 -0.701016 -0.700978 R1 5.500000 5.512000 5.524000 5.536000 5.548000 R2 4.957681 4.964014 4.970859 4.978357 4.986628 R3 0.965004 0.965017 0.965026 0.965030 0.965029 R4 0.965008 0.964967 0.964928 0.964893 0.964862 A1 102.967486 102.977963 102.988616 102.999472 103.010543 A2 119.696107 120.131972 120.531425 120.883290 121.177847 D1 0.000000 -0.000002 -0.000001 0.000000 0.000000 206 207 208 209 210 Eigenvalues -- -0.700940 -0.700902 -0.700865 -0.700828 -0.700791 R1 5.560000 5.572000 5.584000 5.596000 5.608000 R2 4.995766 5.005832 5.016856 5.028826 5.041695 R3 0.965023 0.965010 0.964992 0.964970 0.964946 R4 0.964836 0.964814 0.964798 0.964787 0.964781 A1 103.021829 103.033326 103.045057 103.057043 103.069286 A2 121.407328 121.566359 121.652379 121.665859 121.610416 D1 0.000000 0.000001 0.000000 -0.000001 0.000000 211 212 213 214 215 Eigenvalues -- -0.700755 -0.700719 -0.700683 -0.700648 -0.700612 R1 5.620000 5.632000 5.644000 5.656000 5.668000 R2 5.055382 5.069770 5.084721 5.100075 5.115663 R3 0.964921 0.964897 0.964875 0.964857 0.964842 R4 0.964779 0.964780 0.964785 0.964792 0.964800 A1 103.081837 103.094683 103.107826 103.121230 103.134829 A2 121.492436 121.320905 121.106879 120.862778 120.601561 D1 -0.000001 0.000000 0.000000 0.000000 0.000000 216 217 218 219 220 Eigenvalues -- -0.700577 -0.700543 -0.700508 -0.700474 -0.700440 R1 5.680000 5.692000 5.704000 5.716000 5.728000 R2 5.131320 5.146887 5.162223 5.177208 5.191745 R3 0.964831 0.964822 0.964815 0.964808 0.964801 R4 0.964809 0.964817 0.964824 0.964829 0.964833 A1 103.148524 103.162243 103.175844 103.189216 103.202248 A2 120.336012 120.078019 119.838154 119.625273 119.446252 D1 -0.000001 0.000000 0.000001 0.000001 0.000000 221 222 223 224 225 Eigenvalues -- -0.700406 -0.700372 -0.700339 -0.700306 -0.700273 R1 5.740000 5.752000 5.764000 5.776000 5.788000 R2 5.205769 5.219235 5.232129 5.244460 5.256261 R3 0.964793 0.964784 0.964773 0.964761 0.964749 R4 0.964833 0.964831 0.964826 0.964818 0.964808 A1 103.214858 103.226952 103.238520 103.249543 103.260038 A2 119.305934 119.207244 119.151155 119.136809 119.161661 D1 0.000000 0.000000 0.000001 0.000000 0.000000 226 227 228 229 230 Eigenvalues -- -0.700240 -0.700208 -0.700176 -0.700144 -0.700112 R1 5.800000 5.812000 5.824000 5.836000 5.848000 R2 5.267587 5.278507 5.289103 5.299468 5.309692 R3 0.964737 0.964726 0.964715 0.964706 0.964698 R4 0.964795 0.964781 0.964765 0.964749 0.964732 A1 103.270045 103.279626 103.288854 103.297823 103.306584 A2 119.221733 119.311855 119.425959 119.557383 119.699380 D1 0.000000 0.000001 0.000001 0.000001 -0.000001 231 232 233 234 235 Eigenvalues -- -0.700080 -0.700049 -0.700017 -0.699986 -0.699956 R1 5.860000 5.872000 5.884000 5.896000 5.908000 R2 5.319866 5.330074 5.340391 5.350878 5.361583 R3 0.964690 0.964683 0.964676 0.964669 0.964661 R4 0.964714 0.964697 0.964681 0.964665 0.964651 A1 103.315251 103.323887 103.332558 103.341315 103.350195 A2 119.845260 119.988734 120.124231 120.247097 120.353724 D1 -0.000002 -0.000002 -0.000001 0.000000 0.000000 236 237 238 239 240 Eigenvalues -- -0.699925 -0.699895 -0.699864 -0.699834 -0.699805 R1 5.920000 5.932000 5.944000 5.956000 5.968000 R2 5.372538 5.383762 5.395257 5.407013 5.419011 R3 0.964653 0.964645 0.964637 0.964628 0.964619 R4 0.964638 0.964626 0.964616 0.964607 0.964599 A1 103.359220 103.368401 103.377737 103.387205 103.396825 A2 120.441617 120.509399 120.556775 120.584467 120.593903 D1 0.000000 0.000000 0.000000 0.000000 0.000000 241 242 243 244 245 Eigenvalues -- -0.699775 -0.699746 -0.699717 -0.699688 -0.699659 R1 5.980000 5.992000 6.004000 6.016000 6.028000 R2 5.431223 5.443612 5.456138 5.468757 5.481426 R3 0.964610 0.964602 0.964594 0.964586 0.964578 R4 0.964592 0.964585 0.964580 0.964575 0.964570 A1 103.406545 103.416349 103.426211 103.436100 103.445985 A2 120.587244 120.567204 120.536845 120.499429 120.458249 D1 0.000000 0.000000 0.000000 0.000000 0.000000 246 247 248 249 250 Eigenvalues -- -0.699630 -0.699602 -0.699574 -0.699546 -0.699518 R1 6.040000 6.052000 6.064000 6.076000 6.088000 R2 5.494104 5.506752 5.519338 5.531837 5.544231 R3 0.964570 0.964563 0.964556 0.964548 0.964541 R4 0.964565 0.964560 0.964555 0.964549 0.964543 A1 103.455830 103.465602 103.475270 103.484806 103.494186 A2 120.416443 120.376850 120.341886 120.313448 120.292861 D1 0.000000 0.000000 0.000000 0.000000 0.000000 251 252 253 254 255 Eigenvalues -- -0.699491 -0.699464 -0.699437 -0.699410 -0.699383 R1 6.100000 6.112000 6.124000 6.136000 6.148000 R2 5.556509 5.568670 5.580718 5.592663 5.604521 R3 0.964533 0.964526 0.964518 0.964510 0.964502 R4 0.964537 0.964530 0.964522 0.964515 0.964507 A1 103.503394 103.512421 103.521266 103.529933 103.538434 A2 120.280865 120.277644 120.282862 120.295742 120.315147 D1 0.000000 0.000000 0.000000 0.000000 0.000000 256 257 258 259 260 Eigenvalues -- -0.699357 -0.699330 -0.699304 -0.699278 -0.699252 R1 6.160000 6.172000 6.184000 6.196000 6.208000 R2 5.616309 5.628049 5.639761 5.651467 5.663184 R3 0.964494 0.964486 0.964478 0.964470 0.964462 R4 0.964498 0.964490 0.964481 0.964473 0.964465 A1 103.546782 103.554996 103.563096 103.571101 103.579032 A2 120.339684 120.367813 120.397950 120.428574 120.458320 D1 0.000000 0.000001 0.000000 0.000000 -0.000001 261 262 263 264 265 Eigenvalues -- -0.699227 -0.699201 -0.699176 -0.699151 -0.699126 R1 6.220000 6.232000 6.244000 6.256000 6.268000 R2 5.674927 5.686708 5.698534 5.710408 5.722331 R3 0.964455 0.964447 0.964440 0.964433 0.964426 R4 0.964457 0.964449 0.964442 0.964435 0.964428 A1 103.586904 103.594731 103.602522 103.610283 103.618013 A2 120.486053 120.510920 120.532372 120.550149 120.564260 D1 -0.000001 0.000000 0.000000 0.000000 -0.000001 266 267 268 269 270 Eigenvalues -- -0.699101 -0.699076 -0.699052 -0.699028 -0.699003 R1 6.280000 6.292000 6.304000 6.316000 6.328000 R2 5.734299 5.746307 5.758348 5.770414 5.782496 R3 0.964419 0.964413 0.964407 0.964400 0.964394 R4 0.964421 0.964415 0.964409 0.964403 0.964398 A1 103.625711 103.633373 103.640995 103.648571 103.656097 A2 120.574930 120.582566 120.587697 120.590939 120.592950 D1 -0.000001 -0.000001 0.000000 0.000000 0.000001 271 272 273 274 275 Eigenvalues -- -0.698979 -0.698955 -0.698932 -0.698908 -0.698884 R1 6.340000 6.352000 6.364000 6.376000 6.388000 R2 5.794585 5.806672 5.818750 5.830810 5.842848 R3 0.964388 0.964383 0.964377 0.964371 0.964365 R4 0.964392 0.964387 0.964381 0.964375 0.964370 A1 103.663569 103.670983 103.678338 103.685629 103.692856 A2 120.594396 120.595923 120.598139 120.601589 120.606745 D1 0.000001 -0.000001 -0.000002 0.000000 0.000000 276 277 278 279 280 Eigenvalues -- -0.698861 -0.698838 -0.698815 -0.698792 -0.698769 R1 6.400000 6.412000 6.424000 6.436000 6.448000 R2 5.854857 5.866834 5.878778 5.890688 5.902566 R3 0.964360 0.964354 0.964349 0.964343 0.964338 R4 0.964364 0.964359 0.964353 0.964347 0.964341 A1 103.700016 103.707109 103.714132 103.721088 103.727976 A2 120.613981 120.623560 120.635623 120.650181 120.667114 D1 0.000000 0.000000 0.000000 0.000000 -0.000001 281 282 283 284 285 Eigenvalues -- -0.698746 -0.698724 -0.698701 -0.698679 -0.698657 R1 6.460000 6.472000 6.484000 6.496000 6.508000 R2 5.914415 5.926239 5.938045 5.949839 5.961627 R3 0.964332 0.964327 0.964321 0.964316 0.964310 R4 0.964335 0.964329 0.964322 0.964316 0.964310 A1 103.734801 103.741566 103.748276 103.754939 103.761560 A2 120.686184 120.707048 120.729280 120.752400 120.775902 D1 -0.000001 0.000000 0.000000 0.000001 0.000001 286 287 288 289 290 Eigenvalues -- -0.698634 -0.698612 -0.698591 -0.698569 -0.698547 R1 6.520000 6.532000 6.544000 6.556000 6.568000 R2 5.973417 5.985214 5.997024 6.008851 6.020700 R3 0.964304 0.964299 0.964293 0.964288 0.964282 R4 0.964304 0.964297 0.964291 0.964285 0.964279 A1 103.768148 103.774710 103.781251 103.787778 103.794294 A2 120.799285 120.822082 120.843875 120.864321 120.883154 D1 0.000001 0.000000 0.000000 0.000000 0.000001 291 292 293 294 295 Eigenvalues -- -0.698526 -0.698505 -0.698484 -0.698463 -0.698442 R1 6.580000 6.592000 6.604000 6.616000 6.628000 R2 6.032572 6.044469 6.056391 6.068337 6.080306 R3 0.964276 0.964271 0.964265 0.964259 0.964254 R4 0.964273 0.964267 0.964262 0.964256 0.964251 A1 103.800803 103.807305 103.813801 103.820290 103.826769 A2 120.900196 120.915355 120.928618 120.940046 120.949763 D1 0.000002 0.000001 -0.000001 -0.000001 -0.000001 296 297 298 299 300 Eigenvalues -- -0.698421 -0.698400 -0.698380 -0.698360 -0.698339 R1 6.640000 6.652000 6.664000 6.676000 6.688000 R2 6.092294 6.104300 6.116321 6.128352 6.140391 R3 0.964248 0.964243 0.964237 0.964232 0.964226 R4 0.964245 0.964240 0.964235 0.964229 0.964224 A1 103.833236 103.839686 103.846116 103.852521 103.858898 A2 120.957940 120.964789 120.970540 120.975439 120.979727 D1 -0.000001 -0.000002 -0.000002 -0.000002 -0.000001 301 302 303 304 305 Eigenvalues -- -0.698319 -0.698299 -0.698280 -0.698260 -0.698241 R1 6.700000 6.712000 6.724000 6.736000 6.748000 R2 6.152435 6.164481 6.176526 6.188567 6.200603 R3 0.964221 0.964215 0.964210 0.964205 0.964200 R4 0.964219 0.964214 0.964209 0.964204 0.964199 A1 103.865241 103.871546 103.877810 103.884031 103.890205 A2 120.983634 120.987371 120.991129 120.995098 120.999488 D1 -0.000001 -0.000001 0.000000 0.000000 0.000000 306 307 308 309 310 Eigenvalues -- -0.698221 -0.698202 -0.698183 -0.698164 -0.698145 R1 6.760000 6.772000 6.784000 6.796000 6.808000 R2 6.212630 6.224646 6.236648 6.248637 6.260614 R3 0.964194 0.964189 0.964184 0.964179 0.964174 R4 0.964194 0.964189 0.964184 0.964180 0.964175 A1 103.896329 103.902395 103.908397 103.914332 103.920195 A2 121.004519 121.010368 121.017156 121.024925 121.033636 D1 0.000000 0.000000 0.000000 0.000000 0.000000 311 312 313 314 315 Eigenvalues -- -0.698126 -0.698107 -0.698089 -0.698070 -0.698052 R1 6.820000 6.832000 6.844000 6.856000 6.868000 R2 6.272578 6.284534 6.296482 6.308426 6.320368 R3 0.964169 0.964164 0.964160 0.964155 0.964150 R4 0.964170 0.964165 0.964160 0.964155 0.964151 A1 103.925985 103.931703 103.937353 103.942939 103.948465 A2 121.043181 121.053404 121.064124 121.075151 121.086311 D1 0.000000 0.000000 0.000000 0.000000 0.000001 316 317 318 319 320 Eigenvalues -- -0.698034 -0.698016 -0.697998 -0.697980 -0.697962 R1 6.880000 6.892000 6.904000 6.916000 6.928000 R2 6.332309 6.344252 6.356196 6.368143 6.380091 R3 0.964145 0.964141 0.964136 0.964132 0.964127 R4 0.964146 0.964142 0.964137 0.964133 0.964128 A1 103.953935 103.959353 103.964720 103.970040 103.975312 A2 121.097461 121.108496 121.119358 121.130035 121.140554 D1 0.000002 0.000002 0.000002 0.000001 0.000000 321 322 323 324 325 Eigenvalues -- -0.697944 -0.697926 -0.697909 -0.697891 -0.697874 R1 6.940000 6.952000 6.964000 6.976000 6.988000 R2 6.392041 6.403990 6.415938 6.427885 6.439828 R3 0.964123 0.964119 0.964115 0.964111 0.964107 R4 0.964124 0.964120 0.964116 0.964111 0.964107 A1 103.980537 103.985714 103.990843 103.995925 104.000959 A2 121.150972 121.161362 121.171802 121.182365 121.193108 D1 0.000000 -0.000001 -0.000001 0.000000 0.000000 326 327 328 329 330 Eigenvalues -- -0.697857 -0.697839 -0.697822 -0.697805 -0.697788 R1 7.000000 7.012000 7.024000 7.036000 7.048000 R2 6.451768 6.463705 6.475639 6.487570 6.499498 R3 0.964103 0.964099 0.964095 0.964091 0.964087 R4 0.964103 0.964099 0.964095 0.964091 0.964087 A1 104.005946 104.010889 104.015789 104.020649 104.025473 A2 121.204068 121.215260 121.226676 121.238289 121.250056 D1 0.000000 0.000000 0.000000 0.000001 0.000002 331 332 333 334 335 Eigenvalues -- -0.697771 -0.697755 -0.697738 -0.697721 -0.697705 R1 7.060000 7.072000 7.084000 7.096000 7.108000 R2 6.511425 6.523350 6.535276 6.547203 6.559130 R3 0.964084 0.964080 0.964076 0.964072 0.964068 R4 0.964083 0.964079 0.964075 0.964071 0.964067 A1 104.030265 104.035028 104.039765 104.044481 104.049178 A2 121.261924 121.273834 121.285724 121.297535 121.309213 D1 0.000002 0.000000 -0.000001 -0.000002 -0.000002 336 337 338 339 340 Eigenvalues -- -0.697688 -0.697672 -0.697655 -0.697639 -0.697623 R1 7.120000 7.132000 7.144000 7.156000 7.168000 R2 6.571061 6.582993 6.594929 6.606868 6.618810 R3 0.964064 0.964060 0.964057 0.964053 0.964049 R4 0.964063 0.964059 0.964056 0.964052 0.964048 A1 104.053860 104.058528 104.063186 104.067835 104.072476 A2 121.320705 121.331980 121.343010 121.353778 121.364273 D1 -0.000002 -0.000002 0.000000 0.000001 0.000000 341 342 343 344 345 Eigenvalues -- -0.697607 -0.697591 -0.697575 -0.697559 -0.697543 R1 7.180000 7.192000 7.204000 7.216000 7.228000 R2 6.630756 6.642705 6.654657 6.666612 6.678570 R3 0.964045 0.964041 0.964037 0.964034 0.964030 R4 0.964044 0.964040 0.964036 0.964032 0.964029 A1 104.077111 104.081740 104.086363 104.090980 104.095592 A2 121.374494 121.384447 121.394143 121.403596 121.412819 D1 0.000000 0.000000 0.000000 0.000000 0.000000 346 347 348 349 350 Eigenvalues -- -0.697527 -0.697512 -0.697496 -0.697481 -0.697466 R1 7.240000 7.252000 7.264000 7.276000 7.288000 R2 6.690530 6.702493 6.714458 6.726425 6.738393 R3 0.964026 0.964022 0.964018 0.964014 0.964010 R4 0.964025 0.964021 0.964017 0.964013 0.964009 A1 104.100198 104.104797 104.109389 104.113975 104.118554 A2 121.421828 121.430634 121.439250 121.447708 121.456092 D1 0.000001 0.000001 0.000001 0.000002 0.000001 351 352 353 354 355 Eigenvalues -- -0.697450 -0.697435 -0.697420 -0.697405 -0.697390 R1 7.300000 7.312000 7.324000 7.336000 7.348000 R2 6.750360 6.762324 6.774285 6.786241 6.798192 R3 0.964007 0.964003 0.963999 0.963995 0.963992 R4 0.964006 0.964002 0.963998 0.963994 0.963990 A1 104.123124 104.127680 104.132216 104.136731 104.141219 A2 121.464525 121.473117 121.481964 121.491126 121.500614 D1 0.000000 -0.000002 -0.000002 -0.000001 0.000000 356 357 358 359 360 Eigenvalues -- -0.697375 -0.697361 -0.697346 -0.697332 -0.697317 R1 7.360000 7.372000 7.384000 7.396000 7.408000 R2 6.810140 6.822084 6.834026 6.845968 6.857910 R3 0.963988 0.963984 0.963980 0.963977 0.963973 R4 0.963987 0.963983 0.963979 0.963975 0.963971 A1 104.145677 104.150104 104.154501 104.158867 104.163205 A2 121.510390 121.520388 121.530516 121.540675 121.550760 D1 0.000001 0.000002 0.000002 0.000001 0.000000 361 362 363 364 365 Eigenvalues -- -0.697303 -0.697289 -0.697274 -0.697260 -0.697246 R1 7.420000 7.432000 7.444000 7.456000 7.468000 R2 6.869854 6.881801 6.893752 6.905708 6.917668 R3 0.963969 0.963965 0.963962 0.963958 0.963954 R4 0.963968 0.963964 0.963960 0.963957 0.963953 A1 104.167514 104.171796 104.176051 104.180279 104.184480 A2 121.560675 121.570341 121.579696 121.588708 121.597367 D1 0.000000 0.000000 0.000000 0.000000 0.000001 366 367 368 369 370 Eigenvalues -- -0.697232 -0.697218 -0.697205 -0.697191 -0.697177 R1 7.480000 7.492000 7.504000 7.516000 7.528000 R2 6.929632 6.941600 6.953570 6.965543 6.977516 R3 0.963951 0.963947 0.963944 0.963941 0.963937 R4 0.963950 0.963946 0.963943 0.963940 0.963936 A1 104.188651 104.192793 104.196903 104.200980 104.205020 A2 121.605691 121.613721 121.621516 121.629147 121.636691 D1 0.000002 0.000001 0.000001 0.000000 0.000000 371 372 373 374 375 Eigenvalues -- -0.697164 -0.697150 -0.697137 -0.697124 -0.697110 R1 7.540000 7.552000 7.564000 7.576000 7.588000 R2 6.989489 7.001462 7.013432 7.025401 7.037367 R3 0.963934 0.963931 0.963928 0.963924 0.963921 R4 0.963933 0.963930 0.963927 0.963923 0.963920 A1 104.209024 104.212987 104.216911 104.220792 104.224632 A2 121.644221 121.651801 121.659485 121.667310 121.675294 D1 0.000000 0.000000 0.000000 0.000000 0.000000 376 377 378 379 380 Eigenvalues -- -0.697097 -0.697084 -0.697071 -0.697058 -0.697045 R1 7.600000 7.612000 7.624000 7.636000 7.648000 R2 7.049331 7.061292 7.073252 7.085210 7.097167 R3 0.963918 0.963915 0.963912 0.963909 0.963906 R4 0.963917 0.963914 0.963911 0.963908 0.963905 A1 104.228429 104.232186 104.235901 104.239578 104.243217 A2 121.683440 121.691736 121.700159 121.708677 121.717253 D1 0.000000 0.000000 0.000001 0.000002 0.000000 381 382 383 384 385 Eigenvalues -- -0.697032 -0.697019 -0.697007 -0.696994 -0.696981 R1 7.660000 7.672000 7.684000 7.696000 7.708000 R2 7.109123 7.121080 7.133037 7.144994 7.156953 R3 0.963903 0.963900 0.963897 0.963894 0.963891 R4 0.963902 0.963899 0.963896 0.963893 0.963891 A1 104.246820 104.250390 104.253927 104.257434 104.260914 A2 121.725849 121.734429 121.742963 121.751425 121.759798 D1 -0.000001 0.000000 0.000000 0.000000 0.000000 386 387 388 389 390 Eigenvalues -- -0.696969 -0.696956 -0.696943 -0.696931 -0.696919 R1 7.720000 7.732000 7.744000 7.756000 7.768000 R2 7.168912 7.180873 7.192834 7.204797 7.216760 R3 0.963889 0.963886 0.963883 0.963880 0.963878 R4 0.963888 0.963885 0.963882 0.963880 0.963877 A1 104.264367 104.267795 104.271200 104.274584 104.277949 A2 121.768072 121.776245 121.784322 121.792313 121.800233 D1 0.000000 0.000000 0.000000 0.000000 0.000000 391 392 393 394 395 Eigenvalues -- -0.696906 -0.696894 -0.696882 -0.696869 -0.696857 R1 7.780000 7.792000 7.804000 7.816000 7.828000 R2 7.228724 7.240688 7.252652 7.264616 7.276579 R3 0.963875 0.963872 0.963870 0.963867 0.963864 R4 0.963874 0.963871 0.963869 0.963866 0.963864 A1 104.281295 104.284624 104.287938 104.291238 104.294525 A2 121.808100 121.815932 121.823750 121.831570 121.839407 D1 0.000000 0.000000 0.000000 0.000000 0.000000 396 397 398 399 400 Eigenvalues -- -0.696845 -0.696833 -0.696821 -0.696809 -0.696797 R1 7.840000 7.852000 7.864000 7.876000 7.888000 R2 7.288541 7.300503 7.312465 7.324426 7.336386 R3 0.963862 0.963859 0.963856 0.963854 0.963851 R4 0.963861 0.963858 0.963856 0.963853 0.963850 A1 104.297800 104.301065 104.304321 104.307570 104.310812 A2 121.847273 121.855172 121.863104 121.871061 121.879026 D1 0.000000 0.000000 0.000000 0.000000 0.000000 401 402 403 404 405 Eigenvalues -- -0.696785 -0.696773 -0.696762 -0.696750 -0.696738 R1 7.900000 7.912000 7.924000 7.936000 7.948000 R2 7.348346 7.360307 7.372266 7.384224 7.396179 R3 0.963848 0.963846 0.963843 0.963841 0.963838 R4 0.963848 0.963845 0.963842 0.963840 0.963837 A1 104.314049 104.317283 104.320516 104.323750 104.326980 A2 121.886982 121.894928 121.902910 121.911001 121.919271 D1 0.000000 0.000000 0.000000 0.000000 0.000000 406 407 408 409 410 Eigenvalues -- -0.696727 -0.696715 -0.696704 -0.696692 -0.696681 R1 7.960000 7.972000 7.984000 7.996000 8.008000 R2 7.408131 7.420079 7.432023 7.443963 7.455900 R3 0.963835 0.963833 0.963830 0.963828 0.963825 R4 0.963835 0.963832 0.963829 0.963826 0.963824 A1 104.330202 104.333419 104.336630 104.339830 104.343017 A2 121.927776 121.936567 121.945657 121.955008 121.964562 D1 0.000000 0.000000 0.000000 0.000000 0.000000 411 412 413 414 415 Eigenvalues -- -0.696669 -0.696658 -0.696647 -0.696636 -0.696624 R1 8.020000 8.032000 8.044000 8.056000 8.068000 R2 7.467836 7.479770 7.491705 7.503641 7.515580 R3 0.963822 0.963820 0.963817 0.963814 0.963812 R4 0.963821 0.963818 0.963816 0.963813 0.963810 A1 104.346193 104.349361 104.352520 104.355672 104.358819 A2 121.974245 121.983972 121.993658 122.003223 122.012595 D1 0.000000 0.000000 0.000000 0.000000 0.000000 416 417 418 419 420 Eigenvalues -- -0.696613 -0.696602 -0.696591 -0.696581 -0.696570 R1 8.080000 8.092000 8.104000 8.116000 8.128000 R2 7.527522 7.539467 7.551417 7.563371 7.575329 R3 0.963809 0.963806 0.963803 0.963801 0.963798 R4 0.963807 0.963805 0.963802 0.963799 0.963797 A1 104.361960 104.365096 104.368227 104.371351 104.374469 A2 122.021714 122.030537 122.039035 122.047200 122.055038 D1 0.000000 0.000000 0.000000 0.000000 0.000000 421 422 423 424 425 Eigenvalues -- -0.696559 -0.696548 -0.696538 -0.696527 -0.696517 R1 8.140000 8.152000 8.164000 8.176000 8.188000 R2 7.587291 7.599256 7.611224 7.623194 7.635166 R3 0.963795 0.963793 0.963790 0.963788 0.963785 R4 0.963794 0.963791 0.963789 0.963786 0.963784 A1 104.377578 104.380679 104.383769 104.386846 104.389909 A2 122.062571 122.069836 122.076883 122.083770 122.090557 D1 0.000000 0.000000 0.000000 0.000000 0.000000 426 427 428 429 430 Eigenvalues -- -0.696506 -0.696496 -0.696485 -0.696475 -0.696465 R1 8.200000 8.212000 8.224000 8.236000 8.248000 R2 7.647137 7.659108 7.671078 7.683046 7.695011 R3 0.963783 0.963780 0.963778 0.963775 0.963773 R4 0.963781 0.963779 0.963776 0.963773 0.963771 A1 104.392956 104.395985 104.398994 104.401982 104.404947 A2 122.097310 122.104086 122.110937 122.117904 122.125016 D1 0.000000 0.000000 0.000000 0.000000 0.000000 431 432 433 434 435 Eigenvalues -- -0.696455 -0.696444 -0.696434 -0.696424 -0.696414 R1 8.260000 8.272000 8.284000 8.296000 8.308000 R2 7.706975 7.718936 7.730895 7.742852 7.754808 R3 0.963770 0.963768 0.963765 0.963763 0.963760 R4 0.963769 0.963766 0.963764 0.963761 0.963759 A1 104.407888 104.410804 104.413695 104.416561 104.419401 A2 122.132287 122.139717 122.147295 122.154999 122.162797 D1 0.000000 0.000000 0.000000 0.000000 0.000000 436 437 438 439 440 Eigenvalues -- -0.696404 -0.696394 -0.696385 -0.696375 -0.696365 R1 8.320000 8.332000 8.344000 8.356000 8.368000 R2 7.766763 7.778717 7.790672 7.802627 7.814583 R3 0.963758 0.963756 0.963753 0.963751 0.963749 R4 0.963756 0.963754 0.963752 0.963749 0.963747 A1 104.422216 104.425005 104.427770 104.430511 104.433227 A2 122.170651 122.178523 122.186370 122.194155 122.201844 D1 0.000000 0.000000 0.000000 0.000000 0.000000 441 442 443 444 445 Eigenvalues -- -0.696355 -0.696346 -0.696336 -0.696327 -0.696317 R1 8.380000 8.392000 8.404000 8.416000 8.428000 R2 7.826541 7.838500 7.850461 7.862425 7.874390 R3 0.963746 0.963744 0.963742 0.963740 0.963738 R4 0.963745 0.963743 0.963740 0.963738 0.963736 A1 104.435921 104.438592 104.441240 104.443866 104.446471 A2 122.209409 122.216827 122.224087 122.231180 122.238108 D1 0.000000 0.000000 0.000000 0.000000 0.000000 446 447 448 449 450 Eigenvalues -- -0.696308 -0.696298 -0.696289 -0.696279 -0.696270 R1 8.440000 8.452000 8.464000 8.476000 8.488000 R2 7.886357 7.898327 7.910297 7.922269 7.934242 R3 0.963735 0.963733 0.963731 0.963729 0.963727 R4 0.963734 0.963732 0.963730 0.963728 0.963726 A1 104.449054 104.451617 104.454158 104.456680 104.459181 A2 122.244879 122.251505 122.258004 122.264395 122.270699 D1 0.000000 0.000000 0.000000 0.000000 0.000000 451 452 453 454 455 Eigenvalues -- -0.696261 -0.696252 -0.696242 -0.696233 -0.696224 R1 8.500000 8.512000 8.524000 8.536000 8.548000 R2 7.946215 7.958189 7.970163 7.982137 7.994111 R3 0.963725 0.963723 0.963721 0.963719 0.963717 R4 0.963724 0.963722 0.963720 0.963718 0.963716 A1 104.461663 104.464125 104.466569 104.468995 104.471404 A2 122.276939 122.283134 122.289305 122.295470 122.301642 D1 0.000000 0.000000 0.000000 0.000000 0.000000 456 457 458 459 460 Eigenvalues -- -0.696215 -0.696206 -0.696197 -0.696188 -0.696179 R1 8.560000 8.572000 8.584000 8.596000 8.608000 R2 8.006084 8.018057 8.030029 8.042000 8.053971 R3 0.963715 0.963713 0.963712 0.963710 0.963708 R4 0.963714 0.963712 0.963710 0.963708 0.963707 A1 104.473796 104.476172 104.478533 104.480880 104.483214 A2 122.307835 122.314056 122.320312 122.326606 122.332937 D1 0.000000 0.000000 0.000000 0.000000 0.000000 461 462 463 464 465 Eigenvalues -- -0.696170 -0.696161 -0.696152 -0.696143 -0.696134 R1 8.620000 8.632000 8.644000 8.656000 8.668000 R2 8.065941 8.077911 8.089880 8.101850 8.113820 R3 0.963706 0.963704 0.963702 0.963700 0.963698 R4 0.963705 0.963703 0.963701 0.963699 0.963697 A1 104.485535 104.487845 104.490145 104.492436 104.494719 A2 122.339299 122.345683 122.352071 122.358443 122.364781 D1 0.000000 0.000000 0.000000 0.000000 0.000000 466 467 468 469 470 Eigenvalues -- -0.696125 -0.696116 -0.696108 -0.696099 -0.696090 R1 8.680000 8.692000 8.704000 8.716000 8.728000 R2 8.125790 8.137760 8.149728 8.161695 8.173659 R3 0.963697 0.963695 0.963693 0.963691 0.963689 R4 0.963696 0.963694 0.963692 0.963690 0.963688 A1 104.496997 104.499272 104.501546 104.503815 104.506072 A2 122.371090 122.377410 122.383803 122.390335 122.397043 D1 0.000000 0.000000 0.000000 0.000000 0.000000 471 472 473 474 475 Eigenvalues -- -0.696082 -0.696073 -0.696064 -0.696056 -0.696047 R1 8.740000 8.752000 8.764000 8.776000 8.788000 R2 8.185620 8.197577 8.209530 8.221481 8.233430 R3 0.963688 0.963686 0.963684 0.963682 0.963680 R4 0.963686 0.963685 0.963683 0.963681 0.963679 A1 104.508324 104.510576 104.512819 104.515051 104.517273 A2 122.403980 122.411188 122.418642 122.426294 122.434092 D1 0.000000 0.000000 0.000000 0.000000 0.000000 476 477 478 479 480 Eigenvalues -- -0.696039 -0.696030 -0.696022 -0.696013 -0.696005 R1 8.800000 8.812000 8.824000 8.836000 8.848000 R2 8.245377 8.257324 8.269272 8.281220 8.293170 R3 0.963679 0.963677 0.963675 0.963673 0.963671 R4 0.963677 0.963675 0.963673 0.963672 0.963670 A1 104.519490 104.521702 104.523911 104.526119 104.528326 A2 122.441973 122.449879 122.457751 122.465538 122.473197 D1 0.000000 0.000000 0.000000 0.000000 0.000000 481 482 483 484 485 Eigenvalues -- -0.695997 -0.695988 -0.695980 -0.695972 -0.695964 R1 8.860000 8.872000 8.884000 8.896000 8.908000 R2 8.305122 8.317076 8.329033 8.340992 8.352954 R3 0.963669 0.963667 0.963665 0.963664 0.963662 R4 0.963668 0.963666 0.963664 0.963662 0.963660 A1 104.530532 104.532739 104.534946 104.537153 104.539360 A2 122.480694 122.488005 122.495116 122.502023 122.508729 D1 0.000000 0.000000 0.000000 0.000000 0.000000 486 487 488 489 490 Eigenvalues -- -0.695956 -0.695947 -0.695939 -0.695931 -0.695923 R1 8.920000 8.932000 8.944000 8.956000 8.968000 R2 8.364919 8.376885 8.388853 8.400823 8.412794 R3 0.963660 0.963658 0.963656 0.963654 0.963652 R4 0.963658 0.963657 0.963655 0.963653 0.963651 A1 104.541567 104.543772 104.545975 104.548176 104.550373 A2 122.515245 122.521591 122.527790 122.533874 122.539877 D1 0.000000 0.000000 0.000000 0.000000 0.000000 491 492 493 494 495 Eigenvalues -- -0.695915 -0.695907 -0.695899 -0.695892 -0.695884 R1 8.980000 8.992000 9.004000 9.016000 9.028000 R2 8.424765 8.436736 8.448706 8.460675 8.472644 R3 0.963651 0.963649 0.963647 0.963645 0.963643 R4 0.963649 0.963647 0.963645 0.963644 0.963642 A1 104.552566 104.554753 104.556933 104.559106 104.561270 A2 122.545836 122.551789 122.557770 122.563811 122.569935 D1 0.000000 0.000000 0.000000 0.000000 0.000000 496 497 498 499 500 Eigenvalues -- -0.695876 -0.695868 -0.695861 -0.695853 -0.695845 R1 9.040000 9.052000 9.064000 9.076000 9.088000 R2 8.484610 8.496576 8.508539 8.520501 8.532462 R3 0.963641 0.963640 0.963638 0.963636 0.963634 R4 0.963640 0.963638 0.963636 0.963634 0.963633 A1 104.563423 104.565567 104.567699 104.569820 104.571929 A2 122.576159 122.582492 122.588933 122.595477 122.602111 D1 0.000000 0.000000 0.000000 0.000000 0.000000 501 Eigenvalues -- -0.695838 R1 9.100000 R2 8.544422 R3 0.963632 R4 0.963631 A1 104.574025 A2 122.608818 D1 0.000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.075658 0.000000 -4.452903 2 8 0 -0.227237 -0.000000 4.645834 3 1 0 0.544655 -0.000000 4.068971 4 1 0 -0.979768 0.000000 4.043936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 O 9.100000 0.000000 3 H 8.544422 0.963632 0.000000 4 H 8.544805 0.963631 1.524629 0.000000 Symmetry turned off by external request. Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4533167 0.4220622 0.4216497 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.52336 -62.17781 -55.99500 -55.99499 -55.99499 Alpha occ. eigenvalues -- -19.07374 -8.39632 -6.21909 -6.21907 -6.21907 Alpha occ. eigenvalues -- -2.33070 -2.33069 -2.33069 -2.33068 -2.33068 Alpha occ. eigenvalues -- -0.96170 -0.48112 -0.46891 -0.34015 -0.26362 Alpha occ. eigenvalues -- -0.03365 -0.03354 -0.03354 Alpha virt. eigenvalues -- 0.08218 0.15817 0.17836 0.19540 0.19686 Alpha virt. eigenvalues -- 0.19691 0.20738 0.20912 0.22817 0.26509 Alpha virt. eigenvalues -- 0.53170 0.54887 0.56843 0.56846 0.56847 Alpha virt. eigenvalues -- 0.56856 0.56856 0.62599 0.62620 0.62621 Alpha virt. eigenvalues -- 0.75753 0.97970 0.99948 1.04973 1.18887 Alpha virt. eigenvalues -- 1.20203 1.32798 1.33230 1.70856 1.74694 Alpha virt. eigenvalues -- 1.76508 2.07211 2.07213 2.07214 2.07219 Alpha virt. eigenvalues -- 2.07219 2.09529 2.10229 2.23319 2.23328 Alpha virt. eigenvalues -- 2.23329 2.37480 2.44121 2.56229 2.89952 Alpha virt. eigenvalues -- 3.02453 4.98170 5.41824 5.88808 6.45664 Alpha virt. eigenvalues -- 6.45665 6.45666 6.45669 6.45669 6.68880 Alpha virt. eigenvalues -- 6.82548 6.84747 6.91957 6.97143 7.14795 Alpha virt. eigenvalues -- 7.81465 7.81467 7.81467 48.02471 49.89654 Alpha virt. eigenvalues -- 290.03443 290.03443 290.034461020.76858 Condensed to atoms (all electrons): 1 2 3 4 1 Br 35.999991 0.000001 0.000001 0.000001 2 O 0.000001 7.927909 0.313806 0.313802 3 H 0.000001 0.313806 0.430206 -0.021771 4 H 0.000001 0.313802 -0.021771 0.430215 Mulliken charges: 1 1 Br -0.999994 2 O -0.555517 3 H 0.277759 4 H 0.277753 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.999994 2 O -0.000006 Electronic spatial extent (au): = 3372.8202 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3992 Y= -0.0000 Z= 19.2075 Tot= 19.2117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9586 YY= -32.3280 ZZ= -145.4600 XY= -0.0000 XZ= -0.9391 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.9569 YY= 36.5875 ZZ= -76.5444 XY= -0.0000 XZ= -0.9391 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6312 YYY= -0.0000 ZZZ= 527.7583 XYY= 3.6275 XXY= -0.0000 XXZ= 87.4371 XZZ= 15.9061 YZZ= -0.0000 YYZ= 73.0298 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.6792 YYYY= -56.6180 ZZZZ= -6471.5227 XXXY= -0.0000 XXXZ= -9.8663 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.6859 ZZZY= 0.0000 XXYY= -19.5140 XXZZ= -609.7786 YYZZ= -669.0275 XXYZ= 0.0000 YYXZ= -0.1128 ZZXY= -0.0000 N-N= 2.975044110456D+01 E-N=-6.405329167356D+03 KE= 2.647654526257D+03 B after Tr= 0.161910 0.000000 5.903970 Rot= 0.999999 0.000000 0.001390 -0.000000 Ang= 0.16 deg. Final structure in terms of initial Z-matrix: Br O,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 Variables: B1=9.09999989 B2=0.96363239 B3=0.96363082 A1=52.27350457 A2=104.5740253 D1=0. 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I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 6 hours 23 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 29 minutes 51.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 08:25:22 2026.